GENERAL INFO

Title: 000123222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91487
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: -288.340663303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5461 1.8899 0.0351 4.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0453 -43.0726 -40.6135 -6.3594 0.1715 1.0598

JOB |

Energies

Energy Value Units
SCF Done: -288.340662179 Eh
Zero-point correction 0.133360 Eh
Thermal correction to Energy 0.141614 Eh
Thermal correction to Enthalpy 0.142558 Eh
Thermal correction to Gibbs Free Energy 0.099940 Eh
Sum of electronic and zero-point Energies -288.207302 Eh
Sum of electronic and thermal Energies -288.199049 Eh
Sum of electronic and thermal Enthalpies -288.198104 Eh
Sum of electronic and thermal Free Energies -288.240723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5074 1.9467 0.2382 4.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6570 -43.1407 -40.9444 6.9899 1.1204 -1.4027

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