GENERAL INFO

Title: 000095316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -459.709778880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3666 1.0059 -0.5075 3.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4486 -56.1337 -51.9149 1.6446 -2.2131 -0.6865

JOB |

Energies

Energy Value Units
SCF Done: -459.709782164 Eh
Zero-point correction 0.151473 Eh
Thermal correction to Energy 0.162286 Eh
Thermal correction to Enthalpy 0.163230 Eh
Thermal correction to Gibbs Free Energy 0.113539 Eh
Sum of electronic and zero-point Energies -459.558310 Eh
Sum of electronic and thermal Energies -459.547496 Eh
Sum of electronic and thermal Enthalpies -459.546552 Eh
Sum of electronic and thermal Free Energies -459.596244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3260 1.1444 0.4807 3.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9056 -56.3792 -51.9837 -1.8819 -2.2416 0.6662

Report data Creative Commons License
This HTML file Creative Commons License