GENERAL INFO

Title: 000010328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -364.501663029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9636 -0.4123 -0.6253 2.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5766 -46.1271 -57.6950 0.7150 1.1048 1.1063

JOB |

Energies

Energy Value Units
SCF Done: -364.501665012 Eh
Zero-point correction 0.150044 Eh
Thermal correction to Energy 0.157109 Eh
Thermal correction to Enthalpy 0.158054 Eh
Thermal correction to Gibbs Free Energy 0.118811 Eh
Sum of electronic and zero-point Energies -364.351621 Eh
Sum of electronic and thermal Energies -364.344556 Eh
Sum of electronic and thermal Enthalpies -364.343611 Eh
Sum of electronic and thermal Free Energies -364.382854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9603 -0.4394 0.6172 2.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8815 -46.1054 -57.7067 -0.6819 0.9973 -1.1072

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