GENERAL INFO

Title: 000145718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -306.721988858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1528 -0.1813 -2.3617 2.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7300 -41.6498 -48.4446 -0.1160 0.2773 0.4275

JOB |

Energies

Energy Value Units
SCF Done: -306.721985115 Eh
Zero-point correction 0.166634 Eh
Thermal correction to Energy 0.175091 Eh
Thermal correction to Enthalpy 0.176035 Eh
Thermal correction to Gibbs Free Energy 0.133840 Eh
Sum of electronic and zero-point Energies -306.555351 Eh
Sum of electronic and thermal Energies -306.546894 Eh
Sum of electronic and thermal Enthalpies -306.545950 Eh
Sum of electronic and thermal Free Energies -306.588145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1054 -0.1537 2.3663 2.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7115 -41.6578 -48.7418 0.1324 -0.0154 -0.5050

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