GENERAL INFO

Title: 000100613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -763.437879883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4925 2.4364 1.6847 3.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7456 -88.6536 -88.5829 4.6993 9.4458 -7.9661

JOB |

Energies

Energy Value Units
SCF Done: -763.437806438 Eh
Zero-point correction 0.205628 Eh
Thermal correction to Energy 0.221512 Eh
Thermal correction to Enthalpy 0.222456 Eh
Thermal correction to Gibbs Free Energy 0.158984 Eh
Sum of electronic and zero-point Energies -763.232178 Eh
Sum of electronic and thermal Energies -763.216294 Eh
Sum of electronic and thermal Enthalpies -763.215350 Eh
Sum of electronic and thermal Free Energies -763.278822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4828 2.0294 -1.6432 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2034 -84.1075 -88.3889 -5.2609 11.6854 3.3174

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