GENERAL INFO

Title: 000077892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53597
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: -1365.76060094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.6235 -0.0010 0.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6517 -182.6981 -186.7341 0.0008 -0.0023 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1365.76060093 Eh
Zero-point correction 0.315049 Eh
Thermal correction to Energy 0.336101 Eh
Thermal correction to Enthalpy 0.337045 Eh
Thermal correction to Gibbs Free Energy 0.265797 Eh
Sum of electronic and zero-point Energies -1365.445552 Eh
Sum of electronic and thermal Energies -1365.424500 Eh
Sum of electronic and thermal Enthalpies -1365.423556 Eh
Sum of electronic and thermal Free Energies -1365.494804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.6235 -0.0010 0.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6516 -182.6705 -186.7341 0.0008 0.0023 -0.0040

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