GENERAL INFO

Title: 000023156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3
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: -665.292856105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2626 -4.0960 1.6571 9.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0001 -91.8638 -94.9107 -3.7738 4.9200 -0.7065

JOB |

Energies

Energy Value Units
SCF Done: -665.292831408 Eh
Zero-point correction 0.208961 Eh
Thermal correction to Energy 0.222751 Eh
Thermal correction to Enthalpy 0.223695 Eh
Thermal correction to Gibbs Free Energy 0.167047 Eh
Sum of electronic and zero-point Energies -665.083871 Eh
Sum of electronic and thermal Energies -665.070080 Eh
Sum of electronic and thermal Enthalpies -665.069136 Eh
Sum of electronic and thermal Free Energies -665.125784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2607 -4.2618 1.1789 9.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1842 -92.0382 -95.0008 -4.9070 4.4550 -0.3441

Report data Creative Commons License
This HTML file Creative Commons License