GENERAL INFO

Title: 000102931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -771.576354682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0181 -0.0155 -1.9917 3.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6284 -103.3273 -101.5260 8.0854 3.4102 4.6231

JOB |

Energies

Energy Value Units
SCF Done: -771.576354828 Eh
Zero-point correction 0.346366 Eh
Thermal correction to Energy 0.367156 Eh
Thermal correction to Enthalpy 0.368100 Eh
Thermal correction to Gibbs Free Energy 0.291365 Eh
Sum of electronic and zero-point Energies -771.229989 Eh
Sum of electronic and thermal Energies -771.209199 Eh
Sum of electronic and thermal Enthalpies -771.208255 Eh
Sum of electronic and thermal Free Energies -771.284990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9951 -0.0189 -2.0260 3.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2243 -103.5036 -101.1952 7.4202 -4.2412 -4.5825

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