GENERAL INFO

Title: 000039538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -288.389910383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -1.8772 0.0443 1.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6285 -35.9828 -46.4095 2.0041 0.5438 -0.0668

JOB |

Energies

Energy Value Units
SCF Done: -288.389925195 Eh
Zero-point correction 0.135594 Eh
Thermal correction to Energy 0.143117 Eh
Thermal correction to Enthalpy 0.144062 Eh
Thermal correction to Gibbs Free Energy 0.103474 Eh
Sum of electronic and zero-point Energies -288.254331 Eh
Sum of electronic and thermal Energies -288.246808 Eh
Sum of electronic and thermal Enthalpies -288.245864 Eh
Sum of electronic and thermal Free Energies -288.286451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3060 1.8524 0.0028 1.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8324 -36.8354 -46.4521 -2.4312 0.0055 -0.0051

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