GENERAL INFO

Title: 000289159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183596
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: -610.091415861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2753 -3.9215 -0.0050 5.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7609 -70.1875 -94.1194 5.4993 -0.0131 0.0290

JOB |

Energies

Energy Value Units
SCF Done: -610.091401247 Eh
Zero-point correction 0.195992 Eh
Thermal correction to Energy 0.207157 Eh
Thermal correction to Enthalpy 0.208101 Eh
Thermal correction to Gibbs Free Energy 0.159240 Eh
Sum of electronic and zero-point Energies -609.895409 Eh
Sum of electronic and thermal Energies -609.884244 Eh
Sum of electronic and thermal Enthalpies -609.883300 Eh
Sum of electronic and thermal Free Energies -609.932161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3851 3.7983 0.0050 5.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3627 -70.2558 -94.1198 -5.5052 0.0138 0.0285

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