GENERAL INFO

Title: 000141046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -772.641573670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0832 2.4182 2.1257 3.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5416 -99.9929 -101.9272 -9.2231 -3.0866 -2.1753

JOB |

Energies

Energy Value Units
SCF Done: -772.641487471 Eh
Zero-point correction 0.363018 Eh
Thermal correction to Energy 0.384667 Eh
Thermal correction to Enthalpy 0.385612 Eh
Thermal correction to Gibbs Free Energy 0.312603 Eh
Sum of electronic and zero-point Energies -772.278470 Eh
Sum of electronic and thermal Energies -772.256820 Eh
Sum of electronic and thermal Enthalpies -772.255876 Eh
Sum of electronic and thermal Free Energies -772.328885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8362 2.4757 2.1708 3.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2663 -101.2637 -102.1476 -8.6835 -2.7415 -2.7135

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