GENERAL INFO

Title: 000011487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7178
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: -517.922070643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.9757 -0.0001 0.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9488 -65.4795 -82.2398 0.0013 -1.9303 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -517.922068901 Eh
Zero-point correction 0.194884 Eh
Thermal correction to Energy 0.205208 Eh
Thermal correction to Enthalpy 0.206153 Eh
Thermal correction to Gibbs Free Energy 0.158194 Eh
Sum of electronic and zero-point Energies -517.727185 Eh
Sum of electronic and thermal Energies -517.716860 Eh
Sum of electronic and thermal Enthalpies -517.715916 Eh
Sum of electronic and thermal Free Energies -517.763875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.9757 0.0001 0.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9139 -65.4746 -82.2749 0.0009 -1.8149 0.0002

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