GENERAL INFO

Title: Cyenopyrafen_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347840
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H31N3O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1248.33387561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1581 7.2328 1.4146 8.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8666 -184.0141 -174.8560 -4.0305 2.2263 14.9853

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Energies

Energy Value Units
SCF Done: -1248.33387561 Eh
Zero-point correction 0.503820 Eh
Thermal correction to Energy 0.534915 Eh
Thermal correction to Enthalpy 0.535859 Eh
Thermal correction to Gibbs Free Energy 0.440641 Eh
Sum of electronic and zero-point Energies -1247.830056 Eh
Sum of electronic and thermal Energies -1247.798960 Eh
Sum of electronic and thermal Enthalpies -1247.798016 Eh
Sum of electronic and thermal Free Energies -1247.893235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1581 7.2328 1.4146 8.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8666 -184.0141 -174.8560 -4.0305 2.2263 14.9853

JOB |

Energies

Energy Value Units
SCF Done: -1248.33387561 Eh

Energy Value Units
HF -1248.3338756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1581 7.2328 1.4146 8.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8666 -184.0141 -174.8560 -4.0305 2.2263 14.9853

JOB |

Energies

Energy Value Units
SCF Done: -1248.33387561 Eh

Energy Value Units
HF -1248.3338756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1581 7.2328 1.4146 8.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8666 -184.0141 -174.8560 -4.0305 2.2263 14.9853

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1248.41708852 Eh

Energy Value Units
HF -1248.4170885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1187 7.3025 1.5013 9.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6598 -184.0802 -174.6210 -4.2556 2.0387 14.6932

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