GENERAL INFO

Title: 000233296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13N3O
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: -931.977363562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8669 2.6193 0.0082 11.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9136 -110.6938 -124.8533 -6.2296 0.0088 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -931.977372082 Eh
Zero-point correction 0.266188 Eh
Thermal correction to Energy 0.283194 Eh
Thermal correction to Enthalpy 0.284139 Eh
Thermal correction to Gibbs Free Energy 0.221182 Eh
Sum of electronic and zero-point Energies -931.711184 Eh
Sum of electronic and thermal Energies -931.694178 Eh
Sum of electronic and thermal Enthalpies -931.693234 Eh
Sum of electronic and thermal Free Energies -931.756190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7708 2.9904 0.0007 11.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1874 -110.4666 -124.8535 -5.0820 -0.0004 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License