GENERAL INFO

Title: 000041173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -615.562079922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5584 -0.5655 0.0049 0.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1743 -78.9048 -75.5723 -11.0456 -0.0585 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -615.562082135 Eh
Zero-point correction 0.245591 Eh
Thermal correction to Energy 0.257907 Eh
Thermal correction to Enthalpy 0.258851 Eh
Thermal correction to Gibbs Free Energy 0.207166 Eh
Sum of electronic and zero-point Energies -615.316491 Eh
Sum of electronic and thermal Energies -615.304176 Eh
Sum of electronic and thermal Enthalpies -615.303231 Eh
Sum of electronic and thermal Free Energies -615.354916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5674 0.5564 0.0072 0.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8310 -79.2406 -75.5724 -11.0972 0.0200 -0.0091

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