GENERAL INFO

Title: 000019872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -691.922057387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1400 1.7170 -0.6100 1.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8269 -82.6565 -92.2229 -3.2207 -7.7482 -2.6692

JOB |

Energies

Energy Value Units
SCF Done: -691.922056869 Eh
Zero-point correction 0.269114 Eh
Thermal correction to Energy 0.286135 Eh
Thermal correction to Enthalpy 0.287079 Eh
Thermal correction to Gibbs Free Energy 0.220165 Eh
Sum of electronic and zero-point Energies -691.652943 Eh
Sum of electronic and thermal Energies -691.635922 Eh
Sum of electronic and thermal Enthalpies -691.634978 Eh
Sum of electronic and thermal Free Energies -691.701892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1388 -1.6919 -0.6771 1.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7179 -82.9587 -92.1091 -3.5448 7.5159 3.0513

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