GENERAL INFO

Title: 000169731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -494.690428123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6867 -1.1178 -1.9437 2.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6917 -63.4561 -73.3497 -9.4076 -9.5096 0.0261

JOB |

Energies

Energy Value Units
SCF Done: -494.690423490 Eh
Zero-point correction 0.153712 Eh
Thermal correction to Energy 0.163362 Eh
Thermal correction to Enthalpy 0.164306 Eh
Thermal correction to Gibbs Free Energy 0.117601 Eh
Sum of electronic and zero-point Energies -494.536712 Eh
Sum of electronic and thermal Energies -494.527062 Eh
Sum of electronic and thermal Enthalpies -494.526118 Eh
Sum of electronic and thermal Free Energies -494.572822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6996 1.5553 1.6095 2.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5786 -61.9151 -74.0295 10.1988 7.0565 -2.9645

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