GENERAL INFO

Title: 000106650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 5
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: -839.558762540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0788 -0.7410 -0.0817 1.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3048 -89.7117 -107.0482 -8.3321 5.9790 9.5460

JOB |

Energies

Energy Value Units
SCF Done: -839.558780194 Eh
Zero-point correction 0.216960 Eh
Thermal correction to Energy 0.233844 Eh
Thermal correction to Enthalpy 0.234788 Eh
Thermal correction to Gibbs Free Energy 0.170249 Eh
Sum of electronic and zero-point Energies -839.341820 Eh
Sum of electronic and thermal Energies -839.324936 Eh
Sum of electronic and thermal Enthalpies -839.323992 Eh
Sum of electronic and thermal Free Energies -839.388531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0753 -0.7501 0.0087 1.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5737 -88.0259 -108.2779 -8.1156 7.5690 7.6634

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