GENERAL INFO

Title: 000010956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -289.565217677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4706 0.0333 0.5744 4.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6711 -43.4646 -43.0067 -0.1622 -1.9628 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -289.565233128 Eh
Zero-point correction 0.156604 Eh
Thermal correction to Energy 0.165252 Eh
Thermal correction to Enthalpy 0.166196 Eh
Thermal correction to Gibbs Free Energy 0.123369 Eh
Sum of electronic and zero-point Energies -289.408629 Eh
Sum of electronic and thermal Energies -289.399982 Eh
Sum of electronic and thermal Enthalpies -289.399037 Eh
Sum of electronic and thermal Free Energies -289.441864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4787 0.0091 -0.5080 4.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5165 -43.4636 -42.9685 -0.0247 1.8750 -0.0018

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