GENERAL INFO

Title: 000007554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 3
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: -697.601267109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5718 1.1999 1.5034 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6581 -90.0209 -95.0985 0.1557 4.6438 -0.7874

JOB |

Energies

Energy Value Units
SCF Done: -697.601195523 Eh
Zero-point correction 0.363844 Eh
Thermal correction to Energy 0.384354 Eh
Thermal correction to Enthalpy 0.385299 Eh
Thermal correction to Gibbs Free Energy 0.311119 Eh
Sum of electronic and zero-point Energies -697.237351 Eh
Sum of electronic and thermal Energies -697.216841 Eh
Sum of electronic and thermal Enthalpies -697.215897 Eh
Sum of electronic and thermal Free Energies -697.290076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5225 -1.1103 1.5878 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5734 -89.9163 -95.4089 -0.1075 -4.6409 0.5722

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