GENERAL INFO

Title: 000193499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115977
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: -494.656823531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6592 4.2150 0.3450 4.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4225 -67.0774 -73.8611 10.1042 1.0153 -1.2720

JOB |

Energies

Energy Value Units
SCF Done: -494.656825826 Eh
Zero-point correction 0.153457 Eh
Thermal correction to Energy 0.162478 Eh
Thermal correction to Enthalpy 0.163422 Eh
Thermal correction to Gibbs Free Energy 0.118164 Eh
Sum of electronic and zero-point Energies -494.503369 Eh
Sum of electronic and thermal Energies -494.494348 Eh
Sum of electronic and thermal Enthalpies -494.493404 Eh
Sum of electronic and thermal Free Energies -494.538662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6273 4.1968 0.5594 4.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2682 -67.1824 -74.0617 9.9722 1.2385 -1.2991

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