GENERAL INFO

Title: 000246340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151740
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: -420.875029490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4017 1.4540 -2.1348 4.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5226 -58.4425 -58.5648 -6.1545 4.3463 0.7104

JOB |

Energies

Energy Value Units
SCF Done: -420.875051723 Eh
Zero-point correction 0.181205 Eh
Thermal correction to Energy 0.192826 Eh
Thermal correction to Enthalpy 0.193770 Eh
Thermal correction to Gibbs Free Energy 0.142750 Eh
Sum of electronic and zero-point Energies -420.693847 Eh
Sum of electronic and thermal Energies -420.682226 Eh
Sum of electronic and thermal Enthalpies -420.681282 Eh
Sum of electronic and thermal Free Energies -420.732302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7789 -3.7110 1.9657 4.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7664 -78.3213 -58.1938 -2.5947 -0.2388 3.7182

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