GENERAL INFO

Title: 000113527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -768.010366635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5877 -0.1475 -1.4712 1.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1948 -103.4788 -95.9044 4.5428 -2.9578 1.7037

JOB |

Energies

Energy Value Units
SCF Done: -768.010308036 Eh
Zero-point correction 0.282185 Eh
Thermal correction to Energy 0.299106 Eh
Thermal correction to Enthalpy 0.300050 Eh
Thermal correction to Gibbs Free Energy 0.234253 Eh
Sum of electronic and zero-point Energies -767.728123 Eh
Sum of electronic and thermal Energies -767.711202 Eh
Sum of electronic and thermal Enthalpies -767.710258 Eh
Sum of electronic and thermal Free Energies -767.776055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6071 -0.2983 1.4403 1.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1725 -103.0808 -96.1309 -4.1706 -3.4039 -2.4530

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