GENERAL INFO

Title: 000181528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -690.706312452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4541 -0.2905 0.6979 1.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8083 -91.5955 -84.1669 12.0430 5.1345 -1.6392

JOB |

Energies

Energy Value Units
SCF Done: -690.706280906 Eh
Zero-point correction 0.245911 Eh
Thermal correction to Energy 0.262468 Eh
Thermal correction to Enthalpy 0.263412 Eh
Thermal correction to Gibbs Free Energy 0.195780 Eh
Sum of electronic and zero-point Energies -690.460370 Eh
Sum of electronic and thermal Energies -690.443813 Eh
Sum of electronic and thermal Enthalpies -690.442869 Eh
Sum of electronic and thermal Free Energies -690.510501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4520 -0.2459 0.7190 1.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8599 -91.8599 -84.0436 12.2650 4.5343 -1.2961

Report data Creative Commons License
This HTML file Creative Commons License