GENERAL INFO

Title: 000111061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88670
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: -458.999624734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6675 -1.8877 0.0167 2.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9477 -57.7857 -71.3686 1.7055 -1.0721 -0.1621

JOB |

Energies

Energy Value Units
SCF Done: -458.999620426 Eh
Zero-point correction 0.190951 Eh
Thermal correction to Energy 0.201755 Eh
Thermal correction to Enthalpy 0.202699 Eh
Thermal correction to Gibbs Free Energy 0.153728 Eh
Sum of electronic and zero-point Energies -458.808669 Eh
Sum of electronic and thermal Energies -458.797865 Eh
Sum of electronic and thermal Enthalpies -458.796921 Eh
Sum of electronic and thermal Free Energies -458.845892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6640 -1.8908 -0.0136 2.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5630 -57.8549 -71.3468 -1.3515 -1.2211 0.0610

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