GENERAL INFO

Title: 000137888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70649
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: -343.619987879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0022 -4.2348 4.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8492 -46.7970 -56.0490 -0.0005 0.0021 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -343.619987880 Eh
Zero-point correction 0.154922 Eh
Thermal correction to Energy 0.161353 Eh
Thermal correction to Enthalpy 0.162297 Eh
Thermal correction to Gibbs Free Energy 0.124608 Eh
Sum of electronic and zero-point Energies -343.465066 Eh
Sum of electronic and thermal Energies -343.458635 Eh
Sum of electronic and thermal Enthalpies -343.457690 Eh
Sum of electronic and thermal Free Energies -343.495380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 -4.2348 4.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8492 -46.7970 -56.6671 0.0002 -0.0003 0.0004

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