GENERAL INFO

Title: 000007546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -593.066860724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2679 -1.4957 0.0670 1.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1260 -74.0659 -87.1714 2.7458 2.7145 4.0236

JOB |

Energies

Energy Value Units
SCF Done: -593.066868007 Eh
Zero-point correction 0.198312 Eh
Thermal correction to Energy 0.209889 Eh
Thermal correction to Enthalpy 0.210833 Eh
Thermal correction to Gibbs Free Energy 0.160148 Eh
Sum of electronic and zero-point Energies -592.868556 Eh
Sum of electronic and thermal Energies -592.856979 Eh
Sum of electronic and thermal Enthalpies -592.856035 Eh
Sum of electronic and thermal Free Energies -592.906720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2483 -1.5050 0.1592 1.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0920 -73.5388 -87.7521 2.8659 2.2212 2.9596

Report data Creative Commons License
This HTML file Creative Commons License