GENERAL INFO

Title: 000255597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2
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: -610.058136439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0581 3.5237 -0.0012 4.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0879 -89.8089 -84.4969 -6.5265 0.0114 -0.0196

JOB |

Energies

Energy Value Units
SCF Done: -610.058136081 Eh
Zero-point correction 0.194745 Eh
Thermal correction to Energy 0.204859 Eh
Thermal correction to Enthalpy 0.205803 Eh
Thermal correction to Gibbs Free Energy 0.158416 Eh
Sum of electronic and zero-point Energies -609.863391 Eh
Sum of electronic and thermal Energies -609.853277 Eh
Sum of electronic and thermal Enthalpies -609.852333 Eh
Sum of electronic and thermal Free Energies -609.899720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0661 -3.5190 -0.0054 4.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1527 -89.9643 -84.4970 6.6421 0.0018 -0.0299

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