GENERAL INFO

Title: 000244994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2
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: -535.069291522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4960 -0.0018 -2.1817 6.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9914 -80.4478 -71.9885 -0.0032 -3.2148 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -535.069260552 Eh
Zero-point correction 0.204397 Eh
Thermal correction to Energy 0.215492 Eh
Thermal correction to Enthalpy 0.216437 Eh
Thermal correction to Gibbs Free Energy 0.168017 Eh
Sum of electronic and zero-point Energies -534.864864 Eh
Sum of electronic and thermal Energies -534.853768 Eh
Sum of electronic and thermal Enthalpies -534.852824 Eh
Sum of electronic and thermal Free Energies -534.901244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5719 -0.0001 -1.9402 6.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4201 -80.4478 -71.5539 -0.0001 -2.2652 -0.0001

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