GENERAL INFO

Title: 000081438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -420.960328008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5010 2.4575 -0.1501 2.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7479 -58.3909 -62.3298 2.3539 1.8772 -1.7660

JOB |

Energies

Energy Value Units
SCF Done: -420.960322897 Eh
Zero-point correction 0.184929 Eh
Thermal correction to Energy 0.194714 Eh
Thermal correction to Enthalpy 0.195658 Eh
Thermal correction to Gibbs Free Energy 0.148840 Eh
Sum of electronic and zero-point Energies -420.775394 Eh
Sum of electronic and thermal Energies -420.765609 Eh
Sum of electronic and thermal Enthalpies -420.764665 Eh
Sum of electronic and thermal Free Energies -420.811483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4314 2.4745 -0.0623 2.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4890 -58.2510 -62.4834 1.7335 1.7816 -1.7124

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