GENERAL INFO

Title: 000291993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO2
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: -744.222263726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4108 -0.6135 0.3292 2.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4162 -89.0971 -95.7961 -1.5966 0.8562 -8.1440

JOB |

Energies

Energy Value Units
SCF Done: -744.222281702 Eh
Zero-point correction 0.211526 Eh
Thermal correction to Energy 0.224565 Eh
Thermal correction to Enthalpy 0.225509 Eh
Thermal correction to Gibbs Free Energy 0.170335 Eh
Sum of electronic and zero-point Energies -744.010756 Eh
Sum of electronic and thermal Energies -743.997717 Eh
Sum of electronic and thermal Enthalpies -743.996773 Eh
Sum of electronic and thermal Free Energies -744.051946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4170 0.6757 -0.0013 2.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0442 -83.7354 -101.1752 -2.1059 0.0981 1.2034

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