GENERAL INFO

Title: 000035841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24163
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: -288.352635466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4842 -1.5272 -0.6813 4.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6082 -40.2413 -43.6249 4.7532 1.2644 -0.1414

JOB |

Energies

Energy Value Units
SCF Done: -288.352631483 Eh
Zero-point correction 0.132957 Eh
Thermal correction to Energy 0.141544 Eh
Thermal correction to Enthalpy 0.142488 Eh
Thermal correction to Gibbs Free Energy 0.099225 Eh
Sum of electronic and zero-point Energies -288.219675 Eh
Sum of electronic and thermal Energies -288.211088 Eh
Sum of electronic and thermal Enthalpies -288.210144 Eh
Sum of electronic and thermal Free Energies -288.253406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2743 2.1293 -0.3177 4.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1370 -42.0751 -43.2919 6.8611 0.1933 0.9327

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