GENERAL INFO

Title: 000102231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82124
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: -365.672510563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4401 0.0499 -0.8597 4.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9958 -52.6227 -52.3834 0.5396 -2.3005 0.0387

JOB |

Energies

Energy Value Units
SCF Done: -365.672501057 Eh
Zero-point correction 0.172311 Eh
Thermal correction to Energy 0.179787 Eh
Thermal correction to Enthalpy 0.180731 Eh
Thermal correction to Gibbs Free Energy 0.140334 Eh
Sum of electronic and zero-point Energies -365.500190 Eh
Sum of electronic and thermal Energies -365.492714 Eh
Sum of electronic and thermal Enthalpies -365.491770 Eh
Sum of electronic and thermal Free Energies -365.532167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4455 0.0991 -0.8273 4.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0318 -52.6370 -52.3519 0.7637 -2.2673 0.0596

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