GENERAL INFO

Title: 000213867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128261
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: -535.139194252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2164 0.0333 -0.7419 3.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7627 -66.8424 -83.0220 0.4814 1.5810 0.5895

JOB |

Energies

Energy Value Units
SCF Done: -535.139190824 Eh
Zero-point correction 0.207666 Eh
Thermal correction to Energy 0.217522 Eh
Thermal correction to Enthalpy 0.218466 Eh
Thermal correction to Gibbs Free Energy 0.172699 Eh
Sum of electronic and zero-point Energies -534.931525 Eh
Sum of electronic and thermal Energies -534.921669 Eh
Sum of electronic and thermal Enthalpies -534.920725 Eh
Sum of electronic and thermal Free Energies -534.966492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2271 0.0559 0.6922 3.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4507 -66.8597 -83.0776 -0.3838 1.1510 -0.7500

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