GENERAL INFO

Title: 000066490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 18 N 2 O 6
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: -1636.65471757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0005 2.1280 2.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2590 -189.0542 -200.8198 -15.2205 -0.0053 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1636.65470382 Eh
Zero-point correction 0.395360 Eh
Thermal correction to Energy 0.424179 Eh
Thermal correction to Enthalpy 0.425123 Eh
Thermal correction to Gibbs Free Energy 0.333849 Eh
Sum of electronic and zero-point Energies -1636.259344 Eh
Sum of electronic and thermal Energies -1636.230525 Eh
Sum of electronic and thermal Enthalpies -1636.229580 Eh
Sum of electronic and thermal Free Energies -1636.320855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0003 2.1280 2.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8962 -188.4189 -200.7688 -15.7980 0.0001 0.0002

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