GENERAL INFO

Title: 000132953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 7
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: -1294.16752638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2070 -1.2010 1.0601 2.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4566 -152.0793 -151.3429 11.0531 4.6857 9.4548

JOB |

Energies

Energy Value Units
SCF Done: -1294.16750499 Eh
Zero-point correction 0.273057 Eh
Thermal correction to Energy 0.293485 Eh
Thermal correction to Enthalpy 0.294429 Eh
Thermal correction to Gibbs Free Energy 0.224408 Eh
Sum of electronic and zero-point Energies -1293.894448 Eh
Sum of electronic and thermal Energies -1293.874020 Eh
Sum of electronic and thermal Enthalpies -1293.873076 Eh
Sum of electronic and thermal Free Energies -1293.943097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2239 1.5248 0.4045 2.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3282 -160.1616 -144.0060 7.3725 -9.4832 -4.4078

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