GENERAL INFO

Title: 000114518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90109
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: -689.517096023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3139 5.8784 -1.8121 6.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4305 -92.6058 -80.6499 2.6720 1.1158 4.8409

JOB |

Energies

Energy Value Units
SCF Done: -689.517091992 Eh
Zero-point correction 0.225280 Eh
Thermal correction to Energy 0.239219 Eh
Thermal correction to Enthalpy 0.240163 Eh
Thermal correction to Gibbs Free Energy 0.185913 Eh
Sum of electronic and zero-point Energies -689.291812 Eh
Sum of electronic and thermal Energies -689.277873 Eh
Sum of electronic and thermal Enthalpies -689.276929 Eh
Sum of electronic and thermal Free Energies -689.331179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2647 6.0545 -1.1444 6.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4365 -94.4217 -79.6332 2.5720 1.4577 3.2744

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