GENERAL INFO

Title: 000267622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H20N2O7
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: -1750.85847754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 -4.9990 0.0087 4.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0410 -223.2007 -204.9429 0.0652 0.0247 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1750.85847753 Eh
Zero-point correction 0.421181 Eh
Thermal correction to Energy 0.449531 Eh
Thermal correction to Enthalpy 0.450475 Eh
Thermal correction to Gibbs Free Energy 0.355608 Eh
Sum of electronic and zero-point Energies -1750.437297 Eh
Sum of electronic and thermal Energies -1750.408947 Eh
Sum of electronic and thermal Enthalpies -1750.408003 Eh
Sum of electronic and thermal Free Energies -1750.502870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 4.9990 0.0009 4.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0412 -223.5997 -204.9430 0.0030 -0.0247 0.0341

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