GENERAL INFO

Title: 000144561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -420.875002455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0028 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2459 -61.0666 -58.1096 0.1815 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -420.874998107 Eh
Zero-point correction 0.183156 Eh
Thermal correction to Energy 0.193457 Eh
Thermal correction to Enthalpy 0.194401 Eh
Thermal correction to Gibbs Free Energy 0.145275 Eh
Sum of electronic and zero-point Energies -420.691843 Eh
Sum of electronic and thermal Energies -420.681541 Eh
Sum of electronic and thermal Enthalpies -420.680597 Eh
Sum of electronic and thermal Free Energies -420.729723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0028 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2526 -61.0598 -58.1096 0.3458 -0.0001 -0.0001

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