GENERAL INFO

Title: 000182066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -706.262093844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3348 2.1861 0.9209 4.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9449 -87.6102 -89.3594 8.3373 9.2061 -7.3206

JOB |

Energies

Energy Value Units
SCF Done: -706.262019045 Eh
Zero-point correction 0.208271 Eh
Thermal correction to Energy 0.221047 Eh
Thermal correction to Enthalpy 0.221991 Eh
Thermal correction to Gibbs Free Energy 0.167700 Eh
Sum of electronic and zero-point Energies -706.053748 Eh
Sum of electronic and thermal Energies -706.040972 Eh
Sum of electronic and thermal Enthalpies -706.040028 Eh
Sum of electronic and thermal Free Energies -706.094320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2645 1.2923 2.1026 4.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9185 -81.3052 -95.5368 2.2424 11.8483 -1.1624

Report data Creative Commons License
This HTML file Creative Commons License