GENERAL INFO

Title: 000007015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -517.929159699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9751 -1.8312 -0.0008 2.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0760 -69.3488 -75.8572 -1.5999 -0.0007 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -517.929159391 Eh
Zero-point correction 0.194204 Eh
Thermal correction to Energy 0.204138 Eh
Thermal correction to Enthalpy 0.205082 Eh
Thermal correction to Gibbs Free Energy 0.158872 Eh
Sum of electronic and zero-point Energies -517.734956 Eh
Sum of electronic and thermal Energies -517.725021 Eh
Sum of electronic and thermal Enthalpies -517.724077 Eh
Sum of electronic and thermal Free Energies -517.770287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9809 1.8281 -0.0002 2.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0744 -69.4906 -75.8572 1.6338 0.0004 0.0033

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