GENERAL INFO

Title: 000028301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23147
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: -689.456902362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6741 2.1424 -0.2927 4.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0030 -73.0065 -86.4157 9.7487 -1.0307 -0.8143

JOB |

Energies

Energy Value Units
SCF Done: -689.456914377 Eh
Zero-point correction 0.225686 Eh
Thermal correction to Energy 0.240257 Eh
Thermal correction to Enthalpy 0.241201 Eh
Thermal correction to Gibbs Free Energy 0.183099 Eh
Sum of electronic and zero-point Energies -689.231229 Eh
Sum of electronic and thermal Energies -689.216657 Eh
Sum of electronic and thermal Enthalpies -689.215713 Eh
Sum of electronic and thermal Free Energies -689.273816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6801 -2.1459 0.1637 4.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7665 -73.4468 -86.4723 -9.8507 0.3208 0.0896

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