GENERAL INFO

Title: 000005895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 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: -631.087931168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4624 -0.1457 -0.6192 1.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7157 -73.8155 -93.5089 1.6719 -4.0975 3.4901

JOB |

Energies

Energy Value Units
SCF Done: -631.087930102 Eh
Zero-point correction 0.204086 Eh
Thermal correction to Energy 0.215935 Eh
Thermal correction to Enthalpy 0.216880 Eh
Thermal correction to Gibbs Free Energy 0.166210 Eh
Sum of electronic and zero-point Energies -630.883844 Eh
Sum of electronic and thermal Energies -630.871995 Eh
Sum of electronic and thermal Enthalpies -630.871051 Eh
Sum of electronic and thermal Free Energies -630.921720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4682 -0.1448 0.6053 1.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0272 -73.8161 -93.6115 -1.6706 -3.7793 -3.4965

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