GENERAL INFO

Title: 000078141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 12 N 4 O 2
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: -1365.76186662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 0.0014 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1183 -184.1917 -186.7358 4.9629 0.0013 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1365.76186905 Eh
Zero-point correction 0.315067 Eh
Thermal correction to Energy 0.336110 Eh
Thermal correction to Enthalpy 0.337054 Eh
Thermal correction to Gibbs Free Energy 0.265825 Eh
Sum of electronic and zero-point Energies -1365.446802 Eh
Sum of electronic and thermal Energies -1365.425759 Eh
Sum of electronic and thermal Enthalpies -1365.424815 Eh
Sum of electronic and thermal Free Energies -1365.496044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 0.0014 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1995 -184.1107 -186.7356 5.2485 0.0013 0.0003

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