GENERAL INFO

Title: 000221029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132952
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: -770.401235675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2266 -0.6645 2.2185 2.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9930 -97.8158 -102.2839 -0.6191 0.2385 0.7447

JOB |

Energies

Energy Value Units
SCF Done: -770.401240837 Eh
Zero-point correction 0.323282 Eh
Thermal correction to Energy 0.343341 Eh
Thermal correction to Enthalpy 0.344285 Eh
Thermal correction to Gibbs Free Energy 0.274605 Eh
Sum of electronic and zero-point Energies -770.077959 Eh
Sum of electronic and thermal Energies -770.057900 Eh
Sum of electronic and thermal Enthalpies -770.056956 Eh
Sum of electronic and thermal Free Energies -770.126636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2585 0.7232 2.1966 2.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9886 -98.0399 -102.8997 0.8673 -0.4960 -1.3186

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