GENERAL INFO

Title: 000264946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2
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: -420.948208283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6397 -1.3708 0.0362 3.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9098 -55.8756 -61.3743 -2.2234 -0.0353 0.0725

JOB |

Energies

Energy Value Units
SCF Done: -420.948210910 Eh
Zero-point correction 0.185872 Eh
Thermal correction to Energy 0.195722 Eh
Thermal correction to Enthalpy 0.196666 Eh
Thermal correction to Gibbs Free Energy 0.150400 Eh
Sum of electronic and zero-point Energies -420.762339 Eh
Sum of electronic and thermal Energies -420.752489 Eh
Sum of electronic and thermal Enthalpies -420.751545 Eh
Sum of electronic and thermal Free Energies -420.797811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6243 1.4108 0.0299 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0260 -56.0266 -61.3341 -2.6454 -0.0400 0.5055

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