GENERAL INFO

Title: 2av_MD_Initialization
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478906
Program: Gaussian 16 ES64L-G16RevC.01
Author: Hölter, Niklas
Formula: C15H14N2O
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: -764.575414882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7410 0.5226 -0.6280 1.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8728 -95.2896 -101.7261 -3.7083 -1.0602 2.5416

JOB |

Energies

Energy Value Units
SCF Done: -764.575414882 Eh
Zero-point correction 0.260862 Eh
Thermal correction to Energy 0.275199 Eh
Thermal correction to Enthalpy 0.276143 Eh
Thermal correction to Gibbs Free Energy 0.217832 Eh
Sum of electronic and zero-point Energies -764.314553 Eh
Sum of electronic and thermal Energies -764.300216 Eh
Sum of electronic and thermal Enthalpies -764.299272 Eh
Sum of electronic and thermal Free Energies -764.357583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7410 0.5226 -0.6280 1.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8728 -95.2896 -101.7261 -3.7083 -1.0602 2.5416

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