GENERAL INFO

Title: 000106312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84509
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: -614.548232002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0931 -2.0380 1.2312 2.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0487 -66.3036 -77.8009 1.3114 6.2519 1.9547

JOB |

Energies

Energy Value Units
SCF Done: -614.548237263 Eh
Zero-point correction 0.234422 Eh
Thermal correction to Energy 0.249538 Eh
Thermal correction to Enthalpy 0.250482 Eh
Thermal correction to Gibbs Free Energy 0.188356 Eh
Sum of electronic and zero-point Energies -614.313815 Eh
Sum of electronic and thermal Energies -614.298700 Eh
Sum of electronic and thermal Enthalpies -614.297756 Eh
Sum of electronic and thermal Free Energies -614.359881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0898 2.0820 -1.1553 2.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4064 -66.6571 -77.2053 -1.0107 -6.7619 2.4708

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