GENERAL INFO

Title: 000054954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 2
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: -898.935886283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5176 -3.0622 -0.2416 3.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7291 -109.6297 -131.8029 -6.5130 1.7394 6.1844

JOB |

Energies

Energy Value Units
SCF Done: -898.935873180 Eh
Zero-point correction 0.281158 Eh
Thermal correction to Energy 0.298427 Eh
Thermal correction to Enthalpy 0.299371 Eh
Thermal correction to Gibbs Free Energy 0.236712 Eh
Sum of electronic and zero-point Energies -898.654715 Eh
Sum of electronic and thermal Energies -898.637446 Eh
Sum of electronic and thermal Enthalpies -898.636502 Eh
Sum of electronic and thermal Free Energies -898.699161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5491 3.0352 0.2515 3.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3867 -110.0711 -131.7627 5.6896 -1.7170 6.2454

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