GENERAL INFO

Title: 000295928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3
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: -702.183247885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2815 3.5355 0.0006 4.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1135 -112.7192 -103.3034 -7.3713 0.0024 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -702.183247937 Eh
Zero-point correction 0.193143 Eh
Thermal correction to Energy 0.205866 Eh
Thermal correction to Enthalpy 0.206810 Eh
Thermal correction to Gibbs Free Energy 0.152651 Eh
Sum of electronic and zero-point Energies -701.990105 Eh
Sum of electronic and thermal Energies -701.977382 Eh
Sum of electronic and thermal Enthalpies -701.976437 Eh
Sum of electronic and thermal Free Energies -702.030597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3623 -3.4587 0.0013 4.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9177 -113.3239 -103.3035 -6.1990 -0.0005 -0.0048

Report data Creative Commons License
This HTML file Creative Commons License