GENERAL INFO

Title: 000007965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -290.781570640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1173 0.0000 -1.2222 1.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1390 -43.7651 -46.2629 0.0000 3.7504 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -290.781576878 Eh
Zero-point correction 0.183382 Eh
Thermal correction to Energy 0.190624 Eh
Thermal correction to Enthalpy 0.191568 Eh
Thermal correction to Gibbs Free Energy 0.152770 Eh
Sum of electronic and zero-point Energies -290.598195 Eh
Sum of electronic and thermal Energies -290.590953 Eh
Sum of electronic and thermal Enthalpies -290.590009 Eh
Sum of electronic and thermal Free Energies -290.628807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1412 0.0000 1.2197 1.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9991 -43.7650 -46.4586 0.0001 -3.6581 0.0001

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