GENERAL INFO

Title: 000178653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104449
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: -534.839528985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7364 -1.3366 -3.4299 4.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8693 -57.0606 -59.7559 -14.1622 -1.8203 -1.3336

JOB |

Energies

Energy Value Units
SCF Done: -534.839555993 Eh
Zero-point correction 0.157951 Eh
Thermal correction to Energy 0.168604 Eh
Thermal correction to Enthalpy 0.169548 Eh
Thermal correction to Gibbs Free Energy 0.121598 Eh
Sum of electronic and zero-point Energies -534.681605 Eh
Sum of electronic and thermal Energies -534.670952 Eh
Sum of electronic and thermal Enthalpies -534.670008 Eh
Sum of electronic and thermal Free Energies -534.717958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6045 -1.7446 3.3483 4.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9277 -59.5655 -59.3217 14.4308 -0.9998 1.5427

Report data Creative Commons License
This HTML file Creative Commons License