GENERAL INFO

Title: 000012022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6726
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: -252.702110075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1264 0.8440 0.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0067 -38.5237 -41.8435 0.0000 0.0000 0.3830

JOB |

Energies

Energy Value Units
SCF Done: -252.702073981 Eh
Zero-point correction 0.173368 Eh
Thermal correction to Energy 0.181805 Eh
Thermal correction to Enthalpy 0.182749 Eh
Thermal correction to Gibbs Free Energy 0.140908 Eh
Sum of electronic and zero-point Energies -252.528706 Eh
Sum of electronic and thermal Energies -252.520269 Eh
Sum of electronic and thermal Enthalpies -252.519325 Eh
Sum of electronic and thermal Free Energies -252.561166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0424 0.8524 0.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0067 -38.4774 -41.9260 0.0000 0.0000 0.0124

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