GENERAL INFO

Title: 000016717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12222
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: -517.927922391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4910 -1.6472 0.0009 2.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6797 -70.5880 -76.0593 -4.7823 0.0044 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -517.927919647 Eh
Zero-point correction 0.194067 Eh
Thermal correction to Energy 0.204071 Eh
Thermal correction to Enthalpy 0.205015 Eh
Thermal correction to Gibbs Free Energy 0.158588 Eh
Sum of electronic and zero-point Energies -517.733852 Eh
Sum of electronic and thermal Energies -517.723849 Eh
Sum of electronic and thermal Enthalpies -517.722905 Eh
Sum of electronic and thermal Free Energies -517.769332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5167 -1.6236 -0.0009 2.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6979 -70.8460 -76.0594 4.4522 0.0043 0.0031

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