GENERAL INFO

Title: 000042752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -770.396984861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.7361 -2.8217 2.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5821 -99.2477 -103.8428 -0.9404 1.1722 -3.1283

JOB |

Energies

Energy Value Units
SCF Done: -770.396963165 Eh
Zero-point correction 0.323409 Eh
Thermal correction to Energy 0.343345 Eh
Thermal correction to Enthalpy 0.344290 Eh
Thermal correction to Gibbs Free Energy 0.274901 Eh
Sum of electronic and zero-point Energies -770.073555 Eh
Sum of electronic and thermal Energies -770.053618 Eh
Sum of electronic and thermal Enthalpies -770.052674 Eh
Sum of electronic and thermal Free Energies -770.122062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0242 0.7311 2.8227 2.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5095 -99.2614 -104.1995 -0.4755 -0.5614 -3.0870

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