GENERAL INFO

Title: 000172374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -689.491529615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2039 1.1230 -0.0409 1.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0240 -71.3882 -84.1462 -4.4162 -5.2217 -2.8267

JOB |

Energies

Energy Value Units
SCF Done: -689.491524772 Eh
Zero-point correction 0.222991 Eh
Thermal correction to Energy 0.238696 Eh
Thermal correction to Enthalpy 0.239640 Eh
Thermal correction to Gibbs Free Energy 0.176907 Eh
Sum of electronic and zero-point Energies -689.268534 Eh
Sum of electronic and thermal Energies -689.252829 Eh
Sum of electronic and thermal Enthalpies -689.251885 Eh
Sum of electronic and thermal Free Energies -689.314618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1804 1.1250 0.0738 1.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4292 -71.4745 -83.7384 4.0131 -4.8193 3.0407

Report data Creative Commons License
This HTML file Creative Commons License