GENERAL INFO

Title: 000141390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73389
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: -458.984272785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2459 -0.3480 0.0617 0.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8345 -66.3282 -64.9180 1.9548 2.0841 -2.8961

JOB |

Energies

Energy Value Units
SCF Done: -458.984249535 Eh
Zero-point correction 0.190674 Eh
Thermal correction to Energy 0.201439 Eh
Thermal correction to Enthalpy 0.202383 Eh
Thermal correction to Gibbs Free Energy 0.152748 Eh
Sum of electronic and zero-point Energies -458.793576 Eh
Sum of electronic and thermal Energies -458.782810 Eh
Sum of electronic and thermal Enthalpies -458.781866 Eh
Sum of electronic and thermal Free Energies -458.831501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2382 0.2614 0.2458 0.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7394 -62.7556 -68.5263 0.2562 -2.9397 0.2669

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