GENERAL INFO

Title: 000222195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O4
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: -614.548280990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4628 -1.3952 0.4171 1.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1852 -73.3246 -68.3624 -2.1498 -1.2910 7.0772

JOB |

Energies

Energy Value Units
SCF Done: -614.548272097 Eh
Zero-point correction 0.234774 Eh
Thermal correction to Energy 0.250178 Eh
Thermal correction to Enthalpy 0.251122 Eh
Thermal correction to Gibbs Free Energy 0.188881 Eh
Sum of electronic and zero-point Energies -614.313498 Eh
Sum of electronic and thermal Energies -614.298094 Eh
Sum of electronic and thermal Enthalpies -614.297150 Eh
Sum of electronic and thermal Free Energies -614.359391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3973 0.3687 -1.4285 1.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3396 -63.1609 -78.4292 2.3397 -0.1120 -0.6763

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