GENERAL INFO

Title: 000145218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2
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: -533.859879227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5337 -0.0006 2.1909 6.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9760 -83.5102 -73.3141 0.0010 -6.1160 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -533.859864667 Eh
Zero-point correction 0.178201 Eh
Thermal correction to Energy 0.190286 Eh
Thermal correction to Enthalpy 0.191231 Eh
Thermal correction to Gibbs Free Energy 0.140202 Eh
Sum of electronic and zero-point Energies -533.681663 Eh
Sum of electronic and thermal Energies -533.669578 Eh
Sum of electronic and thermal Enthalpies -533.668634 Eh
Sum of electronic and thermal Free Energies -533.719663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4714 -0.0001 2.3683 6.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8507 -83.5107 -73.6515 0.0000 6.9038 0.0001

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