GENERAL INFO

Title: 000078656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 3
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: -498.995818162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7307 -0.6357 -1.7243 2.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9009 -56.8672 -69.8493 -2.7247 -4.4152 4.2926

JOB |

Energies

Energy Value Units
SCF Done: -498.995808015 Eh
Zero-point correction 0.179930 Eh
Thermal correction to Energy 0.192125 Eh
Thermal correction to Enthalpy 0.193069 Eh
Thermal correction to Gibbs Free Energy 0.139463 Eh
Sum of electronic and zero-point Energies -498.815878 Eh
Sum of electronic and thermal Energies -498.803683 Eh
Sum of electronic and thermal Enthalpies -498.802739 Eh
Sum of electronic and thermal Free Energies -498.856345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7994 -1.1491 1.3470 2.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1454 -69.7444 -57.0549 -3.9329 4.9963 2.1628

Report data Creative Commons License
This HTML file Creative Commons License