GENERAL INFO

Title: 000118785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -343.660615804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6068 -1.2878 0.7168 4.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3486 -45.6312 -50.2585 5.1358 0.5305 1.6074

JOB |

Energies

Energy Value Units
SCF Done: -343.660624865 Eh
Zero-point correction 0.152848 Eh
Thermal correction to Energy 0.160937 Eh
Thermal correction to Enthalpy 0.161881 Eh
Thermal correction to Gibbs Free Energy 0.119245 Eh
Sum of electronic and zero-point Energies -343.507776 Eh
Sum of electronic and thermal Energies -343.499688 Eh
Sum of electronic and thermal Enthalpies -343.498744 Eh
Sum of electronic and thermal Free Energies -343.541380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6076 1.0876 0.9902 4.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9647 -45.1417 -50.7523 5.2933 0.8468 -0.4932

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