GENERAL INFO

Title: 000000949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1224
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: -365.682622004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4998 0.0008 -0.0009 2.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0652 -48.7876 -59.6821 -0.0004 0.0028 0.5431

JOB |

Energies

Energy Value Units
SCF Done: -365.682622291 Eh
Zero-point correction 0.170082 Eh
Thermal correction to Energy 0.178975 Eh
Thermal correction to Enthalpy 0.179919 Eh
Thermal correction to Gibbs Free Energy 0.136297 Eh
Sum of electronic and zero-point Energies -365.512540 Eh
Sum of electronic and thermal Energies -365.503648 Eh
Sum of electronic and thermal Enthalpies -365.502703 Eh
Sum of electronic and thermal Free Energies -365.546326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5000 0.0001 0.0013 2.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7797 -48.7604 -59.7091 0.0000 -0.0021 -0.0061

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