GENERAL INFO

Title: /Water/B3LYP-D3(BJ)_6311+G(d,p) intermediate_B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216475
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: -1265.26857300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0784 -0.6446 0.2990 1.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7629 -156.9288 -129.6959 5.5787 7.0811 3.3541

JOB |

Energies

Energy Value Units
SCF Done: -1265.26857300 Eh
Zero-point correction 0.463147 Eh
Thermal correction to Energy 0.489046 Eh
Thermal correction to Enthalpy 0.489990 Eh
Thermal correction to Gibbs Free Energy 0.406793 Eh
Sum of electronic and zero-point Energies -1264.805426 Eh
Sum of electronic and thermal Energies -1264.779527 Eh
Sum of electronic and thermal Enthalpies -1264.778583 Eh
Sum of electronic and thermal Free Energies -1264.861780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0784 -0.6446 0.2990 1.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7629 -156.9288 -129.6959 5.5787 7.0811 3.3541

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