GENERAL INFO

Title: /Water/B3LYP-D3(BJ)_6311+G(d,p) intermediate_A2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216476
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C22H27N2O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1265.28856683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6446 4.6777 5.7899 9.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6099 -111.8916 -159.3280 -12.1413 -10.7346 -4.3195

JOB |

Energies

Energy Value Units
SCF Done: -1265.28856683 Eh
Zero-point correction 0.466903 Eh
Thermal correction to Energy 0.491320 Eh
Thermal correction to Enthalpy 0.492264 Eh
Thermal correction to Gibbs Free Energy 0.414915 Eh
Sum of electronic and zero-point Energies -1264.821664 Eh
Sum of electronic and thermal Energies -1264.797247 Eh
Sum of electronic and thermal Enthalpies -1264.796303 Eh
Sum of electronic and thermal Free Energies -1264.873651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6446 4.6777 5.7899 9.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6099 -111.8916 -159.3280 -12.1413 -10.7346 -4.3195

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