GENERAL INFO

Title: 000031446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20198
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: -533.845462654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0799 1.6383 0.5659 6.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3183 -84.7725 -73.5544 -0.4541 -1.0833 1.4455

JOB |

Energies

Energy Value Units
SCF Done: -533.845457013 Eh
Zero-point correction 0.179571 Eh
Thermal correction to Energy 0.190703 Eh
Thermal correction to Enthalpy 0.191648 Eh
Thermal correction to Gibbs Free Energy 0.141436 Eh
Sum of electronic and zero-point Energies -533.665886 Eh
Sum of electronic and thermal Energies -533.654754 Eh
Sum of electronic and thermal Enthalpies -533.653809 Eh
Sum of electronic and thermal Free Energies -533.704021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1138 -1.5533 0.4244 6.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8632 -84.7147 -73.7196 -0.3697 1.3058 -1.8727

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