GENERAL INFO

Title: 000132797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -535.159699038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2154 1.6435 -1.3038 2.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8689 -64.6670 -81.9266 5.3714 4.8168 0.3272

JOB |

Energies

Energy Value Units
SCF Done: -535.159708661 Eh
Zero-point correction 0.207366 Eh
Thermal correction to Energy 0.217634 Eh
Thermal correction to Enthalpy 0.218578 Eh
Thermal correction to Gibbs Free Energy 0.172346 Eh
Sum of electronic and zero-point Energies -534.952342 Eh
Sum of electronic and thermal Energies -534.942075 Eh
Sum of electronic and thermal Enthalpies -534.941131 Eh
Sum of electronic and thermal Free Energies -534.987363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2582 1.6320 -1.3105 2.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3295 -65.0413 -82.0757 5.5549 4.4752 0.0844

Report data Creative Commons License
This HTML file Creative Commons License