GENERAL INFO

Title: 000112760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -615.712731515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4127 -1.9565 -1.4250 2.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5880 -74.0032 -72.2043 -2.6560 11.1017 1.2533

JOB |

Energies

Energy Value Units
SCF Done: -615.712729592 Eh
Zero-point correction 0.257489 Eh
Thermal correction to Energy 0.273713 Eh
Thermal correction to Enthalpy 0.274657 Eh
Thermal correction to Gibbs Free Energy 0.210781 Eh
Sum of electronic and zero-point Energies -615.455241 Eh
Sum of electronic and thermal Energies -615.439017 Eh
Sum of electronic and thermal Enthalpies -615.438073 Eh
Sum of electronic and thermal Free Energies -615.501949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4049 1.9824 1.3966 2.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5485 -73.9940 -72.3321 2.4221 -11.1974 1.2446

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