GENERAL INFO

Title: 000007993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5653
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: -307.973747366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9083 0.9186 0.0783 1.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1964 -43.5378 -45.9763 -3.9994 -2.9446 -1.0128

JOB |

Energies

Energy Value Units
SCF Done: -307.973766524 Eh
Zero-point correction 0.190509 Eh
Thermal correction to Energy 0.200087 Eh
Thermal correction to Enthalpy 0.201031 Eh
Thermal correction to Gibbs Free Energy 0.156323 Eh
Sum of electronic and zero-point Energies -307.783257 Eh
Sum of electronic and thermal Energies -307.773679 Eh
Sum of electronic and thermal Enthalpies -307.772735 Eh
Sum of electronic and thermal Free Energies -307.817443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9061 0.8967 -0.2239 1.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0857 -43.3583 -46.3603 3.5820 -3.4685 0.7235

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