GENERAL INFO

Title: 000103803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83468
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: -697.580577006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0486 -0.4830 1.1108 1.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0260 -92.9166 -94.8322 3.0507 3.7134 -4.8886

JOB |

Energies

Energy Value Units
SCF Done: -697.580589401 Eh
Zero-point correction 0.364164 Eh
Thermal correction to Energy 0.384574 Eh
Thermal correction to Enthalpy 0.385518 Eh
Thermal correction to Gibbs Free Energy 0.311960 Eh
Sum of electronic and zero-point Energies -697.216425 Eh
Sum of electronic and thermal Energies -697.196016 Eh
Sum of electronic and thermal Enthalpies -697.195072 Eh
Sum of electronic and thermal Free Energies -697.268630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0475 -0.5043 1.1013 1.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0134 -92.7326 -95.0534 2.9680 3.7729 -4.8592

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