GENERAL INFO

Title: Bifenazate_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345448
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20N2O3
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

JOB |

Energies

Energy Value Units
SCF Done: -995.340896153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1539 2.7232 2.5556 3.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2142 -126.7367 -130.9567 7.5380 4.7279 -1.4077

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Energies

Energy Value Units
SCF Done: -995.340896152 Eh
Zero-point correction 0.346333 Eh
Thermal correction to Energy 0.367324 Eh
Thermal correction to Enthalpy 0.368268 Eh
Thermal correction to Gibbs Free Energy 0.294677 Eh
Sum of electronic and zero-point Energies -994.994563 Eh
Sum of electronic and thermal Energies -994.973572 Eh
Sum of electronic and thermal Enthalpies -994.972628 Eh
Sum of electronic and thermal Free Energies -995.046219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1539 2.7232 2.5556 3.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2142 -126.7367 -130.9567 7.5380 4.7279 -1.4077

JOB |

Energies

Energy Value Units
SCF Done: -995.340896153 Eh

Energy Value Units
HF -995.3408962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1539 2.7232 2.5556 3.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2142 -126.7367 -130.9567 7.5380 4.7279 -1.4077

JOB |

Energies

Energy Value Units
SCF Done: -995.340896153 Eh

Energy Value Units
HF -995.3408962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1539 2.7232 2.5556 3.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2142 -126.7367 -130.9567 7.5380 4.7279 -1.4077

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -995.410856702 Eh

Energy Value Units
HF -995.4108567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2498 2.7139 2.4128 3.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2284 -127.0831 -130.5150 7.4260 4.4806 -1.6820

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