GENERAL INFO

Title: 000160547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102046
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: -610.102894594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8295 0.2816 0.0453 2.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5526 -72.3855 -94.1587 -6.6223 0.2312 0.2391

JOB |

Energies

Energy Value Units
SCF Done: -610.102894030 Eh
Zero-point correction 0.195771 Eh
Thermal correction to Energy 0.206873 Eh
Thermal correction to Enthalpy 0.207818 Eh
Thermal correction to Gibbs Free Energy 0.159045 Eh
Sum of electronic and zero-point Energies -609.907123 Eh
Sum of electronic and thermal Energies -609.896021 Eh
Sum of electronic and thermal Enthalpies -609.895076 Eh
Sum of electronic and thermal Free Energies -609.943849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8257 -0.3208 -0.0010 2.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6867 -72.5568 -94.1657 6.5803 -0.0057 0.0018

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