GENERAL INFO

Title: 000255688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156320
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: -614.558465856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8968 -1.0580 0.5080 3.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5910 -81.4061 -66.8911 -0.3248 -12.5197 3.6084

JOB |

Energies

Energy Value Units
SCF Done: -614.558369833 Eh
Zero-point correction 0.238204 Eh
Thermal correction to Energy 0.251712 Eh
Thermal correction to Enthalpy 0.252656 Eh
Thermal correction to Gibbs Free Energy 0.198328 Eh
Sum of electronic and zero-point Energies -614.320165 Eh
Sum of electronic and thermal Energies -614.306658 Eh
Sum of electronic and thermal Enthalpies -614.305714 Eh
Sum of electronic and thermal Free Energies -614.360041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8329 1.1798 -0.5947 3.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5960 -81.7403 -65.5227 -0.3308 11.7695 2.5928

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