GENERAL INFO

Title: 000082381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -364.839757540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3532 0.4084 -0.4012 1.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8071 -39.3496 -50.4916 -2.7607 -1.6101 -3.3826

JOB |

Energies

Energy Value Units
SCF Done: -364.839742205 Eh
Zero-point correction 0.160785 Eh
Thermal correction to Energy 0.168937 Eh
Thermal correction to Enthalpy 0.169882 Eh
Thermal correction to Gibbs Free Energy 0.127159 Eh
Sum of electronic and zero-point Energies -364.678957 Eh
Sum of electronic and thermal Energies -364.670805 Eh
Sum of electronic and thermal Enthalpies -364.669861 Eh
Sum of electronic and thermal Free Energies -364.712584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6967 -0.3543 -0.3600 1.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2497 -38.6835 -51.5133 -1.0180 1.7260 -0.0527

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