GENERAL INFO

Title: 000137119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 N 4
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: -985.703622050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 8.0584 0.0020 8.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3012 -152.1815 -131.1330 -0.0012 0.0061 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -985.703622051 Eh
Zero-point correction 0.239499 Eh
Thermal correction to Energy 0.258500 Eh
Thermal correction to Enthalpy 0.259445 Eh
Thermal correction to Gibbs Free Energy 0.192935 Eh
Sum of electronic and zero-point Energies -985.464123 Eh
Sum of electronic and thermal Energies -985.445122 Eh
Sum of electronic and thermal Enthalpies -985.444177 Eh
Sum of electronic and thermal Free Energies -985.510687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -8.0584 -0.0009 8.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3012 -153.2548 -131.1329 0.0003 -0.0031 -0.0012

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