GENERAL INFO

Title: 000007168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3017
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: -631.143913763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1545 -3.5775 -0.4542 3.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9757 -82.0078 -93.2374 0.9672 1.1716 -1.3993

JOB |

Energies

Energy Value Units
SCF Done: -631.143912278 Eh
Zero-point correction 0.204908 Eh
Thermal correction to Energy 0.216970 Eh
Thermal correction to Enthalpy 0.217914 Eh
Thermal correction to Gibbs Free Energy 0.165217 Eh
Sum of electronic and zero-point Energies -630.939004 Eh
Sum of electronic and thermal Energies -630.926943 Eh
Sum of electronic and thermal Enthalpies -630.925999 Eh
Sum of electronic and thermal Free Energies -630.978696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1940 3.5549 -0.5245 3.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9370 -81.9507 -93.3073 0.8250 -1.0995 1.2138

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