GENERAL INFO

Title: 000051991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34175
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: -744.354809150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1075 -6.0489 -0.5026 6.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9708 -96.2941 -103.2666 0.1388 2.5055 0.8768

JOB |

Energies

Energy Value Units
SCF Done: -744.354821481 Eh
Zero-point correction 0.215767 Eh
Thermal correction to Energy 0.229052 Eh
Thermal correction to Enthalpy 0.229996 Eh
Thermal correction to Gibbs Free Energy 0.176153 Eh
Sum of electronic and zero-point Energies -744.139055 Eh
Sum of electronic and thermal Energies -744.125769 Eh
Sum of electronic and thermal Enthalpies -744.124825 Eh
Sum of electronic and thermal Free Energies -744.178668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8581 -5.6228 0.0102 6.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9833 -96.7564 -103.5349 2.8829 0.0279 -0.0227

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