GENERAL INFO

Title: 000032776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -614.571124499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7480 0.0422 1.1254 2.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0946 -71.5293 -75.0431 -1.1008 -3.7686 3.2530

JOB |

Energies

Energy Value Units
SCF Done: -614.571144636 Eh
Zero-point correction 0.233444 Eh
Thermal correction to Energy 0.248393 Eh
Thermal correction to Enthalpy 0.249337 Eh
Thermal correction to Gibbs Free Energy 0.192501 Eh
Sum of electronic and zero-point Energies -614.337701 Eh
Sum of electronic and thermal Energies -614.322752 Eh
Sum of electronic and thermal Enthalpies -614.321808 Eh
Sum of electronic and thermal Free Energies -614.378644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6981 -0.2711 -1.1692 2.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7874 -72.4512 -74.2912 -0.3734 4.3026 2.7712

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