GENERAL INFO

Title: 000095510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -610.026791651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6051 -5.4623 1.5662 5.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8121 -104.2551 -75.4561 1.8840 -0.3699 -0.3646

JOB |

Energies

Energy Value Units
SCF Done: -610.026774926 Eh
Zero-point correction 0.192321 Eh
Thermal correction to Energy 0.204583 Eh
Thermal correction to Enthalpy 0.205527 Eh
Thermal correction to Gibbs Free Energy 0.151535 Eh
Sum of electronic and zero-point Energies -609.834454 Eh
Sum of electronic and thermal Energies -609.822192 Eh
Sum of electronic and thermal Enthalpies -609.821248 Eh
Sum of electronic and thermal Free Energies -609.875240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3311 -5.4340 -1.8889 5.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0253 -104.2379 -75.4659 -2.7532 -0.6823 -0.7493

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