GENERAL INFO

Title: S0-1a_crest_conf_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/281007
Program: Gaussian 16 ES64L-G16RevC.01
Author: Alegre Requena, Juan Vicente
Formula: C18H13NO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -898.689164646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3153 -4.6441 0.0002 5.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3930 -122.1218 -128.7112 -15.2911 0.0009 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -898.689164646 Eh
Zero-point correction 0.267192 Eh
Thermal correction to Energy 0.283801 Eh
Thermal correction to Enthalpy 0.284745 Eh
Thermal correction to Gibbs Free Energy 0.220061 Eh
Sum of electronic and zero-point Energies -898.421973 Eh
Sum of electronic and thermal Energies -898.405364 Eh
Sum of electronic and thermal Enthalpies -898.404419 Eh
Sum of electronic and thermal Free Energies -898.469103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3153 -4.6441 0.0002 5.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3930 -122.1218 -128.7112 -15.2911 0.0009 0.0009

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