GENERAL INFO

Title: 000137571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 2
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: -705.134844885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4715 0.0005 -0.0269 4.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2683 -93.9645 -94.2833 0.0025 0.1994 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -705.134844924 Eh
Zero-point correction 0.187398 Eh
Thermal correction to Energy 0.198667 Eh
Thermal correction to Enthalpy 0.199611 Eh
Thermal correction to Gibbs Free Energy 0.150255 Eh
Sum of electronic and zero-point Energies -704.947447 Eh
Sum of electronic and thermal Energies -704.936178 Eh
Sum of electronic and thermal Enthalpies -704.935234 Eh
Sum of electronic and thermal Free Energies -704.984590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4713 -0.0027 -0.0494 4.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4426 -93.9645 -94.2861 0.0094 -0.1789 0.0127

Report data Creative Commons License
This HTML file Creative Commons License