GENERAL INFO

Title: 000252880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158809
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: -610.052014309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4130 3.5800 0.3085 3.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2080 -92.2923 -89.8915 -10.2530 0.7926 -5.0309

JOB |

Energies

Energy Value Units
SCF Done: -610.052013420 Eh
Zero-point correction 0.193366 Eh
Thermal correction to Energy 0.205485 Eh
Thermal correction to Enthalpy 0.206429 Eh
Thermal correction to Gibbs Free Energy 0.154040 Eh
Sum of electronic and zero-point Energies -609.858647 Eh
Sum of electronic and thermal Energies -609.846528 Eh
Sum of electronic and thermal Enthalpies -609.845584 Eh
Sum of electronic and thermal Free Energies -609.897973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3716 -3.5329 -0.7398 3.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1163 -91.4704 -91.1478 10.2637 0.3014 -5.3881

Report data Creative Commons License
This HTML file Creative Commons License