GENERAL INFO

Title: 000171694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -540.602744721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2989 -1.0907 -1.2996 1.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5835 -70.2499 -71.2486 -7.4592 -7.3370 -4.4252

JOB |

Energies

Energy Value Units
SCF Done: -540.602709051 Eh
Zero-point correction 0.253006 Eh
Thermal correction to Energy 0.267604 Eh
Thermal correction to Enthalpy 0.268548 Eh
Thermal correction to Gibbs Free Energy 0.210286 Eh
Sum of electronic and zero-point Energies -540.349703 Eh
Sum of electronic and thermal Energies -540.335105 Eh
Sum of electronic and thermal Enthalpies -540.334161 Eh
Sum of electronic and thermal Free Energies -540.392423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3540 -1.1393 1.2429 1.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7703 -71.9717 -70.3345 7.2475 -6.8335 4.7861

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