GENERAL INFO

Title: 000068991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 4
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: -534.907204722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1065 2.5744 -1.1629 2.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1029 -65.9633 -61.1851 0.9250 0.8453 1.3458

JOB |

Energies

Energy Value Units
SCF Done: -534.907185711 Eh
Zero-point correction 0.156620 Eh
Thermal correction to Energy 0.167105 Eh
Thermal correction to Enthalpy 0.168049 Eh
Thermal correction to Gibbs Free Energy 0.121129 Eh
Sum of electronic and zero-point Energies -534.750566 Eh
Sum of electronic and thermal Energies -534.740081 Eh
Sum of electronic and thermal Enthalpies -534.739137 Eh
Sum of electronic and thermal Free Energies -534.786057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3479 1.7752 2.1714 2.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4702 -63.6642 -63.3508 -2.8107 -0.3940 -2.7600

Report data Creative Commons License
This HTML file Creative Commons License