GENERAL INFO

Title: 000007218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4616
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: -364.442274350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0489 -0.3586 0.9851 4.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7287 -49.9847 -51.4699 0.5435 0.8546 0.9038

JOB |

Energies

Energy Value Units
SCF Done: -364.442289726 Eh
Zero-point correction 0.148481 Eh
Thermal correction to Energy 0.155577 Eh
Thermal correction to Enthalpy 0.156521 Eh
Thermal correction to Gibbs Free Energy 0.117025 Eh
Sum of electronic and zero-point Energies -364.293808 Eh
Sum of electronic and thermal Energies -364.286713 Eh
Sum of electronic and thermal Enthalpies -364.285769 Eh
Sum of electronic and thermal Free Energies -364.325265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0570 0.3241 -0.9632 4.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2338 -49.9764 -51.4574 -0.5450 -0.7351 0.8951

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