GENERAL INFO

Title: /Water/B3LYP-D3(BJ)_6311+G(d,p) intermediate_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216473
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C24H31N2O7
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: -1569.70790088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4118 -6.6543 4.0164 7.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6650 -149.2783 -176.5353 7.3777 7.5580 5.4244

JOB |

Energies

Energy Value Units
SCF Done: -1569.70790088 Eh
Zero-point correction 0.533423 Eh
Thermal correction to Energy 0.565840 Eh
Thermal correction to Enthalpy 0.566784 Eh
Thermal correction to Gibbs Free Energy 0.467289 Eh
Sum of electronic and zero-point Energies -1569.174478 Eh
Sum of electronic and thermal Energies -1569.142061 Eh
Sum of electronic and thermal Enthalpies -1569.141117 Eh
Sum of electronic and thermal Free Energies -1569.240612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4118 -6.6543 4.0164 7.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6650 -149.2783 -176.5353 7.3777 7.5580 5.4244

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