GENERAL INFO

Title: 4b_DvTE_init
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479948
Program: Gaussian 16 ES64L-G16RevC.01
Author: Hölter, Niklas
Formula: C25H25NO4
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1322.82592565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5468 -0.7154 -0.4300 0.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7277 -149.1883 -179.4650 0.9765 -6.5667 4.3728

JOB |

Energies

Energy Value Units
SCF Done: -1322.82592565 Eh
Zero-point correction 0.456917 Eh
Thermal correction to Energy 0.483905 Eh
Thermal correction to Enthalpy 0.484850 Eh
Thermal correction to Gibbs Free Energy 0.399455 Eh
Sum of electronic and zero-point Energies -1322.369009 Eh
Sum of electronic and thermal Energies -1322.342020 Eh
Sum of electronic and thermal Enthalpies -1322.341076 Eh
Sum of electronic and thermal Free Energies -1322.426471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5468 -0.7154 -0.4300 0.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7277 -149.1883 -179.4650 0.9766 -6.5667 4.3728

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