GENERAL INFO

Title: 000023622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 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: -458.998113050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1419 -0.0007 1.2322 3.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7292 -58.9558 -68.3567 0.0067 2.0174 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -458.998113086 Eh
Zero-point correction 0.193198 Eh
Thermal correction to Energy 0.203455 Eh
Thermal correction to Enthalpy 0.204400 Eh
Thermal correction to Gibbs Free Energy 0.156706 Eh
Sum of electronic and zero-point Energies -458.804915 Eh
Sum of electronic and thermal Energies -458.794658 Eh
Sum of electronic and thermal Enthalpies -458.793714 Eh
Sum of electronic and thermal Free Energies -458.841407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1372 -0.0014 -1.2440 3.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4921 -58.9558 -68.4703 -0.0067 -2.0574 0.0057

Report data Creative Commons License
This HTML file Creative Commons License