GENERAL INFO

Title: 000149418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84109
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: -610.106075741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6602 0.0873 -0.0411 2.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9355 -73.5014 -94.2307 4.2159 0.3414 -0.2656

JOB |

Energies

Energy Value Units
SCF Done: -610.106090586 Eh
Zero-point correction 0.195897 Eh
Thermal correction to Energy 0.206847 Eh
Thermal correction to Enthalpy 0.207791 Eh
Thermal correction to Gibbs Free Energy 0.159554 Eh
Sum of electronic and zero-point Energies -609.910193 Eh
Sum of electronic and thermal Energies -609.899243 Eh
Sum of electronic and thermal Enthalpies -609.898299 Eh
Sum of electronic and thermal Free Energies -609.946537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6594 0.1181 0.0106 2.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2670 -73.5912 -94.2393 -4.0709 0.0482 -0.0231

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