GENERAL INFO

Title: 000007250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -365.711435292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8842 0.1515 0.0559 1.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6198 -48.2067 -59.6614 -1.6975 0.0413 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -365.711437037 Eh
Zero-point correction 0.168935 Eh
Thermal correction to Energy 0.178548 Eh
Thermal correction to Enthalpy 0.179492 Eh
Thermal correction to Gibbs Free Energy 0.134567 Eh
Sum of electronic and zero-point Energies -365.542502 Eh
Sum of electronic and thermal Energies -365.532889 Eh
Sum of electronic and thermal Enthalpies -365.531945 Eh
Sum of electronic and thermal Free Energies -365.576870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8835 -0.1612 0.0535 1.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7568 -48.1775 -59.6612 -1.7832 -0.0597 0.0058

Report data Creative Commons License
This HTML file Creative Commons License