GENERAL INFO

Title: 000156232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -744.271362467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5575 3.5913 1.5978 3.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7163 -108.2666 -98.9058 15.5246 1.0360 -2.9195

JOB |

Energies

Energy Value Units
SCF Done: -744.271291825 Eh
Zero-point correction 0.210761 Eh
Thermal correction to Energy 0.225641 Eh
Thermal correction to Enthalpy 0.226586 Eh
Thermal correction to Gibbs Free Energy 0.166438 Eh
Sum of electronic and zero-point Energies -744.060531 Eh
Sum of electronic and thermal Energies -744.045650 Eh
Sum of electronic and thermal Enthalpies -744.044706 Eh
Sum of electronic and thermal Free Energies -744.104854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4903 3.7225 1.2901 3.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9107 -108.5219 -98.3576 15.5228 0.2990 -1.2507

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