GENERAL INFO

Title: 000031506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -495.045702696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2380 -0.0001 0.0003 7.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9537 -49.4803 -66.5906 0.0001 -0.0002 0.9343

JOB |

Energies

Energy Value Units
SCF Done: -495.045702606 Eh
Zero-point correction 0.167445 Eh
Thermal correction to Energy 0.176431 Eh
Thermal correction to Enthalpy 0.177375 Eh
Thermal correction to Gibbs Free Energy 0.132576 Eh
Sum of electronic and zero-point Energies -494.878258 Eh
Sum of electronic and thermal Energies -494.869271 Eh
Sum of electronic and thermal Enthalpies -494.868327 Eh
Sum of electronic and thermal Free Energies -494.913127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1565 0.0000 0.0000 7.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1978 -49.4764 -66.5945 0.0000 0.0002 0.8973

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