GENERAL INFO

Title: 000079882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 1
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: -252.719303625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7554 1.0599 0.0129 1.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8451 -42.0880 -38.9895 -2.1693 -0.2204 -0.2893

JOB |

Energies

Energy Value Units
SCF Done: -252.719293126 Eh
Zero-point correction 0.173257 Eh
Thermal correction to Energy 0.181812 Eh
Thermal correction to Enthalpy 0.182756 Eh
Thermal correction to Gibbs Free Energy 0.141804 Eh
Sum of electronic and zero-point Energies -252.546036 Eh
Sum of electronic and thermal Energies -252.537481 Eh
Sum of electronic and thermal Enthalpies -252.536537 Eh
Sum of electronic and thermal Free Energies -252.577489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7783 -0.1034 -1.0382 1.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7779 -38.9816 -42.2017 -0.4533 -2.0212 -0.3144

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