GENERAL INFO

Title: 000192757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -614.358161325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1832 3.2836 0.1501 3.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4334 -71.2881 -80.9061 2.0376 -0.9928 0.6238

JOB |

Energies

Energy Value Units
SCF Done: -614.358168754 Eh
Zero-point correction 0.219608 Eh
Thermal correction to Energy 0.234187 Eh
Thermal correction to Enthalpy 0.235131 Eh
Thermal correction to Gibbs Free Energy 0.179446 Eh
Sum of electronic and zero-point Energies -614.138561 Eh
Sum of electronic and thermal Energies -614.123982 Eh
Sum of electronic and thermal Enthalpies -614.123038 Eh
Sum of electronic and thermal Free Energies -614.178723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2043 3.2759 -0.1513 3.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6073 -71.3227 -80.8753 -2.1860 -1.1529 -0.4793

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