GENERAL INFO

Title: 000237466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4
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: -770.379877490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0451 1.3322 0.8572 1.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4081 -101.0156 -104.2938 -1.8037 -2.3044 -9.3000

JOB |

Energies

Energy Value Units
SCF Done: -770.379921734 Eh
Zero-point correction 0.325739 Eh
Thermal correction to Energy 0.343937 Eh
Thermal correction to Enthalpy 0.344881 Eh
Thermal correction to Gibbs Free Energy 0.275909 Eh
Sum of electronic and zero-point Energies -770.054183 Eh
Sum of electronic and thermal Energies -770.035985 Eh
Sum of electronic and thermal Enthalpies -770.035041 Eh
Sum of electronic and thermal Free Energies -770.104012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9503 1.5267 0.6065 1.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8124 -104.2523 -99.9239 -3.9818 -3.3264 -8.6708

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