GENERAL INFO

Title: 000081130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50186
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: -533.955405283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5137 -2.2635 -0.0184 2.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4438 -64.0501 -83.2221 -0.3892 0.3035 0.1933

JOB |

Energies

Energy Value Units
SCF Done: -533.955410829 Eh
Zero-point correction 0.183253 Eh
Thermal correction to Energy 0.193385 Eh
Thermal correction to Enthalpy 0.194330 Eh
Thermal correction to Gibbs Free Energy 0.146774 Eh
Sum of electronic and zero-point Energies -533.772158 Eh
Sum of electronic and thermal Energies -533.762025 Eh
Sum of electronic and thermal Enthalpies -533.761081 Eh
Sum of electronic and thermal Free Energies -533.808637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5453 -2.2421 -0.0024 2.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4469 -64.0639 -83.2281 -0.3619 -0.0216 -0.0083

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