GENERAL INFO

Title: 000051875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 N 6 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: -1707.28039355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5359 0.5730 1.9670 4.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5163 -215.4507 -213.3529 2.4956 10.9900 -3.9196

JOB |

Energies

Energy Value Units
SCF Done: -1707.28036226 Eh
Zero-point correction 0.444598 Eh
Thermal correction to Energy 0.478470 Eh
Thermal correction to Enthalpy 0.479414 Eh
Thermal correction to Gibbs Free Energy 0.369526 Eh
Sum of electronic and zero-point Energies -1706.835764 Eh
Sum of electronic and thermal Energies -1706.801892 Eh
Sum of electronic and thermal Enthalpies -1706.800948 Eh
Sum of electronic and thermal Free Energies -1706.910837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5464 -1.6591 -1.1604 4.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1244 -211.2883 -217.5949 9.0358 5.5088 -2.4503

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