GENERAL INFO

Title: 000250616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -763.689421913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5804 4.2652 2.9601 5.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2037 -107.6306 -106.6140 1.1883 -0.5888 -4.4848

JOB |

Energies

Energy Value Units
SCF Done: -763.689450856 Eh
Zero-point correction 0.252775 Eh
Thermal correction to Energy 0.268450 Eh
Thermal correction to Enthalpy 0.269394 Eh
Thermal correction to Gibbs Free Energy 0.206050 Eh
Sum of electronic and zero-point Energies -763.436676 Eh
Sum of electronic and thermal Energies -763.421001 Eh
Sum of electronic and thermal Enthalpies -763.420057 Eh
Sum of electronic and thermal Free Energies -763.483401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4950 -5.2157 -0.1314 5.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1481 -110.1369 -102.7882 1.2408 0.0452 0.0743

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