GENERAL INFO

Title: 000141941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -537.064390561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -5.5663 0.0007 5.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5352 -72.0784 -62.3367 -0.0008 -4.5729 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -537.064350325 Eh
Zero-point correction 0.185773 Eh
Thermal correction to Energy 0.197611 Eh
Thermal correction to Enthalpy 0.198555 Eh
Thermal correction to Gibbs Free Energy 0.149369 Eh
Sum of electronic and zero-point Energies -536.878577 Eh
Sum of electronic and thermal Energies -536.866739 Eh
Sum of electronic and thermal Enthalpies -536.865795 Eh
Sum of electronic and thermal Free Energies -536.914981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.5664 0.0000 5.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9298 -73.0012 -61.9432 0.0000 -3.9434 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License