GENERAL INFO

Title: 000129155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 3
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: -781.425166057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7260 8.1698 -0.3033 9.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1838 -101.6724 -98.6651 14.8966 -0.6558 0.3328

JOB |

Energies

Energy Value Units
SCF Done: -781.425163285 Eh
Zero-point correction 0.209758 Eh
Thermal correction to Energy 0.224688 Eh
Thermal correction to Enthalpy 0.225632 Eh
Thermal correction to Gibbs Free Energy 0.168195 Eh
Sum of electronic and zero-point Energies -781.215405 Eh
Sum of electronic and thermal Energies -781.200475 Eh
Sum of electronic and thermal Enthalpies -781.199531 Eh
Sum of electronic and thermal Free Energies -781.256968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7172 8.1816 -0.0004 9.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7710 -102.5053 -98.6445 15.6193 0.0029 0.0044

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