GENERAL INFO

Title: 000067280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 N 2 O 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: -1410.16726514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.3331 -0.0114 1.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3117 -189.3451 -168.8607 0.2351 -28.8906 -0.1733

JOB |

Energies

Energy Value Units
SCF Done: -1410.16727160 Eh
Zero-point correction 0.372884 Eh
Thermal correction to Energy 0.399503 Eh
Thermal correction to Enthalpy 0.400447 Eh
Thermal correction to Gibbs Free Energy 0.311540 Eh
Sum of electronic and zero-point Energies -1409.794387 Eh
Sum of electronic and thermal Energies -1409.767768 Eh
Sum of electronic and thermal Enthalpies -1409.766824 Eh
Sum of electronic and thermal Free Energies -1409.855732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0005 1.3331 1.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7847 -168.3863 -189.4137 -28.5712 0.0004 -0.0016

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