GENERAL INFO

Title: 000012019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6729
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: -252.719751342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 0.1588 1.1337 1.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0050 -37.8267 -42.1972 -0.0109 0.0429 1.7022

JOB |

Energies

Energy Value Units
SCF Done: -252.719751456 Eh
Zero-point correction 0.174319 Eh
Thermal correction to Energy 0.182767 Eh
Thermal correction to Enthalpy 0.183711 Eh
Thermal correction to Gibbs Free Energy 0.142246 Eh
Sum of electronic and zero-point Energies -252.545433 Eh
Sum of electronic and thermal Energies -252.536985 Eh
Sum of electronic and thermal Enthalpies -252.536041 Eh
Sum of electronic and thermal Free Energies -252.577505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0187 0.1577 1.1339 1.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0049 -37.8363 -42.2510 -0.0129 0.0328 1.6795

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