GENERAL INFO

Title: 000007102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 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: -517.927253277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4059 0.0011 -0.0014 2.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8523 -74.7438 -74.7736 0.0070 -0.0078 1.3619

JOB |

Energies

Energy Value Units
SCF Done: -517.927208984 Eh
Zero-point correction 0.193825 Eh
Thermal correction to Energy 0.203912 Eh
Thermal correction to Enthalpy 0.204856 Eh
Thermal correction to Gibbs Free Energy 0.158143 Eh
Sum of electronic and zero-point Energies -517.733384 Eh
Sum of electronic and thermal Energies -517.723297 Eh
Sum of electronic and thermal Enthalpies -517.722353 Eh
Sum of electronic and thermal Free Energies -517.769066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4062 -0.0001 -0.0016 2.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2016 -73.3987 -76.1206 0.0002 -0.0088 0.0521

Report data Creative Commons License
This HTML file Creative Commons License