GENERAL INFO

Title: 000298857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O4
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: -613.378106812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7487 -2.3353 0.0902 3.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5095 -66.0588 -74.2764 -1.5108 -0.0576 -0.2959

JOB |

Energies

Energy Value Units
SCF Done: -613.378155955 Eh
Zero-point correction 0.213353 Eh
Thermal correction to Energy 0.225530 Eh
Thermal correction to Enthalpy 0.226475 Eh
Thermal correction to Gibbs Free Energy 0.175942 Eh
Sum of electronic and zero-point Energies -613.164803 Eh
Sum of electronic and thermal Energies -613.152626 Eh
Sum of electronic and thermal Enthalpies -613.151681 Eh
Sum of electronic and thermal Free Energies -613.202214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8930 -2.1564 -0.0013 3.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5775 -65.8883 -74.2885 -0.7906 -0.0025 0.0003

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