GENERAL INFO

Title: 000181870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105884
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: -689.517094673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3242 5.8805 -1.8144 6.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4293 -92.6231 -80.6336 2.6723 1.1118 4.8475

JOB |

Energies

Energy Value Units
SCF Done: -689.517091234 Eh
Zero-point correction 0.225278 Eh
Thermal correction to Energy 0.239220 Eh
Thermal correction to Enthalpy 0.240164 Eh
Thermal correction to Gibbs Free Energy 0.185893 Eh
Sum of electronic and zero-point Energies -689.291813 Eh
Sum of electronic and thermal Energies -689.277871 Eh
Sum of electronic and thermal Enthalpies -689.276927 Eh
Sum of electronic and thermal Free Energies -689.331198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2737 6.0571 -1.1467 6.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4297 -94.4377 -79.6207 2.5706 1.4557 3.2774

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