GENERAL INFO

Title: Bifenazate_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345449
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: -995.340896117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1537 2.7238 2.5545 3.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2141 -126.7428 -130.9526 7.5407 4.7243 -1.4037

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Energies

Energy Value Units
SCF Done: -995.340896116 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 0.294676 Eh
Sum of electronic and zero-point Energies -994.994563 Eh
Sum of electronic and thermal Energies -994.973573 Eh
Sum of electronic and thermal Enthalpies -994.972628 Eh
Sum of electronic and thermal Free Energies -995.046220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1537 2.7238 2.5545 3.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2141 -126.7428 -130.9526 7.5407 4.7243 -1.4036

JOB |

Energies

Energy Value Units
SCF Done: -995.340896116 Eh

Energy Value Units
HF -995.3408961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1537 2.7238 2.5545 3.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2141 -126.7428 -130.9526 7.5407 4.7243 -1.4037

JOB |

Energies

Energy Value Units
SCF Done: -995.340896116 Eh

Energy Value Units
HF -995.3408961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1537 2.7238 2.5545 3.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2141 -126.7428 -130.9526 7.5407 4.7243 -1.4037

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -995.410856266 Eh

Energy Value Units
HF -995.4108563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2496 2.7144 2.4118 3.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2283 -127.0891 -130.5110 7.4285 4.4771 -1.6780

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