GENERAL INFO

Title: 000003516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1886
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: -689.446609412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1710 -0.8165 -2.5869 2.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2071 -72.8195 -89.2727 11.9372 7.3647 1.5563

JOB |

Energies

Energy Value Units
SCF Done: -689.446615487 Eh
Zero-point correction 0.225608 Eh
Thermal correction to Energy 0.240097 Eh
Thermal correction to Enthalpy 0.241041 Eh
Thermal correction to Gibbs Free Energy 0.183394 Eh
Sum of electronic and zero-point Energies -689.221007 Eh
Sum of electronic and thermal Energies -689.206519 Eh
Sum of electronic and thermal Enthalpies -689.205575 Eh
Sum of electronic and thermal Free Energies -689.263221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2808 -0.4706 -2.6625 2.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5845 -73.8674 -87.2663 10.5050 9.3688 4.0225

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