GENERAL INFO

Title: 000009230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -363.294027747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7705 0.8748 0.0000 1.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9206 -43.7424 -58.6150 0.2328 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -363.294027532 Eh
Zero-point correction 0.127090 Eh
Thermal correction to Energy 0.133357 Eh
Thermal correction to Enthalpy 0.134301 Eh
Thermal correction to Gibbs Free Energy 0.096761 Eh
Sum of electronic and zero-point Energies -363.166938 Eh
Sum of electronic and thermal Energies -363.160671 Eh
Sum of electronic and thermal Enthalpies -363.159727 Eh
Sum of electronic and thermal Free Energies -363.197266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7603 -0.8836 0.0000 1.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9317 -43.7730 -58.6149 -0.2898 -0.0001 0.0001

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