GENERAL INFO

Title: 000066302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39535
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: -517.912825892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8655 2.4380 0.0001 2.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9368 -78.7151 -72.7787 0.5094 -0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -517.912826552 Eh
Zero-point correction 0.192974 Eh
Thermal correction to Energy 0.203030 Eh
Thermal correction to Enthalpy 0.203974 Eh
Thermal correction to Gibbs Free Energy 0.156968 Eh
Sum of electronic and zero-point Energies -517.719852 Eh
Sum of electronic and thermal Energies -517.709797 Eh
Sum of electronic and thermal Enthalpies -517.708853 Eh
Sum of electronic and thermal Free Energies -517.755858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8545 2.4419 -0.0004 2.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9667 -78.9623 -72.7786 0.5054 -0.0001 0.0020

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