GENERAL INFO

Title: 000066884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -837.384522643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.0188 -0.0001 5.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1347 -99.4879 -92.9419 0.0005 -0.3692 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -837.384522633 Eh
Zero-point correction 0.188076 Eh
Thermal correction to Energy 0.203630 Eh
Thermal correction to Enthalpy 0.204574 Eh
Thermal correction to Gibbs Free Energy 0.141664 Eh
Sum of electronic and zero-point Energies -837.196446 Eh
Sum of electronic and thermal Energies -837.180893 Eh
Sum of electronic and thermal Enthalpies -837.179949 Eh
Sum of electronic and thermal Free Energies -837.242859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.0188 0.0001 5.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1309 -99.2090 -92.9456 -0.0001 0.0002 0.0000

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