GENERAL INFO

Title: 000247182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N
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: -366.843848790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1789 1.2045 -0.2279 1.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0905 -56.6115 -53.5051 -0.1151 0.3512 2.1327

JOB |

Energies

Energy Value Units
SCF Done: -366.843855998 Eh
Zero-point correction 0.194396 Eh
Thermal correction to Energy 0.202563 Eh
Thermal correction to Enthalpy 0.203507 Eh
Thermal correction to Gibbs Free Energy 0.161937 Eh
Sum of electronic and zero-point Energies -366.649460 Eh
Sum of electronic and thermal Energies -366.641293 Eh
Sum of electronic and thermal Enthalpies -366.640349 Eh
Sum of electronic and thermal Free Energies -366.681919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1506 1.2238 -0.2654 1.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3094 -56.5302 -53.6745 -0.1217 0.3474 2.2603

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