GENERAL INFO

Title: 000036461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23791
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: -631.133093075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2615 -0.0048 1.0682 4.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7098 -75.9836 -94.8545 -5.6000 -1.4233 -4.9834

JOB |

Energies

Energy Value Units
SCF Done: -631.133093932 Eh
Zero-point correction 0.204045 Eh
Thermal correction to Energy 0.216409 Eh
Thermal correction to Enthalpy 0.217353 Eh
Thermal correction to Gibbs Free Energy 0.165892 Eh
Sum of electronic and zero-point Energies -630.929049 Eh
Sum of electronic and thermal Energies -630.916685 Eh
Sum of electronic and thermal Enthalpies -630.915741 Eh
Sum of electronic and thermal Free Energies -630.967202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2630 0.0212 -1.0623 4.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2686 -75.8732 -94.9504 5.3775 1.6043 -4.7259

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