GENERAL INFO

Title: 000026464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -538.255310551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2214 -4.5448 0.0505 4.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5728 -76.2522 -64.4742 8.3980 -0.1108 0.2200

JOB |

Energies

Energy Value Units
SCF Done: -538.255309476 Eh
Zero-point correction 0.207630 Eh
Thermal correction to Energy 0.220424 Eh
Thermal correction to Enthalpy 0.221368 Eh
Thermal correction to Gibbs Free Energy 0.165497 Eh
Sum of electronic and zero-point Energies -538.047679 Eh
Sum of electronic and thermal Energies -538.034885 Eh
Sum of electronic and thermal Enthalpies -538.033941 Eh
Sum of electronic and thermal Free Energies -538.089812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 -4.5439 0.0081 4.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4837 -76.6404 -64.4706 8.3362 -0.0462 0.0358

Report data Creative Commons License
This HTML file Creative Commons License