GENERAL INFO

Title: 000010150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1027.70552799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3580 2.3964 0.0051 2.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1127 -128.2937 -122.1218 -10.6325 -0.0008 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -1027.70550685 Eh
Zero-point correction 0.216913 Eh
Thermal correction to Energy 0.234428 Eh
Thermal correction to Enthalpy 0.235372 Eh
Thermal correction to Gibbs Free Energy 0.172327 Eh
Sum of electronic and zero-point Energies -1027.488594 Eh
Sum of electronic and thermal Energies -1027.471079 Eh
Sum of electronic and thermal Enthalpies -1027.470135 Eh
Sum of electronic and thermal Free Energies -1027.533180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4109 -2.3879 0.0051 2.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6823 -128.7541 -122.1217 -9.4683 0.0006 0.0072

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