GENERAL INFO

Title: 000002554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 1
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: -762.539168528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4177 -2.0986 0.6270 4.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9603 -101.2111 -101.6949 -10.1091 4.7960 8.2021

JOB |

Energies

Energy Value Units
SCF Done: -762.539144726 Eh
Zero-point correction 0.233039 Eh
Thermal correction to Energy 0.247137 Eh
Thermal correction to Enthalpy 0.248081 Eh
Thermal correction to Gibbs Free Energy 0.192236 Eh
Sum of electronic and zero-point Energies -762.306105 Eh
Sum of electronic and thermal Energies -762.292007 Eh
Sum of electronic and thermal Enthalpies -762.291063 Eh
Sum of electronic and thermal Free Energies -762.346908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4006 -2.1083 0.6844 4.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9105 -100.7760 -102.0643 -9.7378 4.8861 8.2212

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