GENERAL INFO

Title: 000006896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -365.712563849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -2.3353 0.0025 2.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0414 -46.0710 -59.6851 0.0003 -0.0003 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -365.712563849 Eh
Zero-point correction 0.169430 Eh
Thermal correction to Energy 0.178689 Eh
Thermal correction to Enthalpy 0.179633 Eh
Thermal correction to Gibbs Free Energy 0.136300 Eh
Sum of electronic and zero-point Energies -365.543134 Eh
Sum of electronic and thermal Energies -365.533875 Eh
Sum of electronic and thermal Enthalpies -365.532931 Eh
Sum of electronic and thermal Free Energies -365.576264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3353 -0.0025 2.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0414 -46.4900 -59.6851 0.0000 0.0003 -0.0084

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