GENERAL INFO

Title: 000082761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52094
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: -772.739511650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0834 -1.3236 -1.9252 2.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1215 -93.5905 -103.3471 2.3560 4.1399 1.5651

JOB |

Energies

Energy Value Units
SCF Done: -772.739510421 Eh
Zero-point correction 0.367366 Eh
Thermal correction to Energy 0.389133 Eh
Thermal correction to Enthalpy 0.390077 Eh
Thermal correction to Gibbs Free Energy 0.313953 Eh
Sum of electronic and zero-point Energies -772.372144 Eh
Sum of electronic and thermal Energies -772.350377 Eh
Sum of electronic and thermal Enthalpies -772.349433 Eh
Sum of electronic and thermal Free Energies -772.425557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2059 -1.7830 1.4974 2.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6175 -93.1484 -103.3331 -3.5051 3.6435 0.9470

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