GENERAL INFO

Title: 000117546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -307.968953996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7016 0.1323 -0.4291 1.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5901 -43.6347 -46.9832 -2.5437 -2.0039 0.6224

JOB |

Energies

Energy Value Units
SCF Done: -307.968856648 Eh
Zero-point correction 0.189359 Eh
Thermal correction to Energy 0.199113 Eh
Thermal correction to Enthalpy 0.200057 Eh
Thermal correction to Gibbs Free Energy 0.156129 Eh
Sum of electronic and zero-point Energies -307.779498 Eh
Sum of electronic and thermal Energies -307.769744 Eh
Sum of electronic and thermal Enthalpies -307.768799 Eh
Sum of electronic and thermal Free Energies -307.812727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6595 0.3525 -0.4694 1.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0272 -44.3273 -46.9649 -2.4388 -1.9773 0.1823

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