GENERAL INFO

Title: 000011978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -402.570056389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3211 1.3548 -0.0448 1.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0974 -50.5355 -64.6591 4.1152 -0.0543 -0.5366

JOB |

Energies

Energy Value Units
SCF Done: -402.570071417 Eh
Zero-point correction 0.154772 Eh
Thermal correction to Energy 0.162944 Eh
Thermal correction to Enthalpy 0.163889 Eh
Thermal correction to Gibbs Free Energy 0.121751 Eh
Sum of electronic and zero-point Energies -402.415299 Eh
Sum of electronic and thermal Energies -402.407127 Eh
Sum of electronic and thermal Enthalpies -402.406183 Eh
Sum of electronic and thermal Free Energies -402.448321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3698 1.3063 0.0005 1.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6635 -50.8147 -64.6804 4.0416 -0.0028 -0.0019

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