GENERAL INFO

Title: 000270956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169466
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: -610.025120559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9948 -3.2218 -0.8467 3.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3685 -99.3743 -82.1365 -1.0007 4.5669 4.1903

JOB |

Energies

Energy Value Units
SCF Done: -610.025095413 Eh
Zero-point correction 0.192311 Eh
Thermal correction to Energy 0.204615 Eh
Thermal correction to Enthalpy 0.205559 Eh
Thermal correction to Gibbs Free Energy 0.150369 Eh
Sum of electronic and zero-point Energies -609.832784 Eh
Sum of electronic and thermal Energies -609.820480 Eh
Sum of electronic and thermal Enthalpies -609.819536 Eh
Sum of electronic and thermal Free Energies -609.874726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9135 -3.1897 1.1140 3.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8375 -100.0803 -81.2110 2.0439 4.4363 -1.9266

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