GENERAL INFO

Title: 000180331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 3
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: -694.040516253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6892 1.7155 -0.7085 2.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5498 -97.0032 -92.7516 0.6802 4.8019 2.8943

JOB |

Energies

Energy Value Units
SCF Done: -694.040518932 Eh
Zero-point correction 0.297871 Eh
Thermal correction to Energy 0.315115 Eh
Thermal correction to Enthalpy 0.316059 Eh
Thermal correction to Gibbs Free Energy 0.249603 Eh
Sum of electronic and zero-point Energies -693.742648 Eh
Sum of electronic and thermal Energies -693.725404 Eh
Sum of electronic and thermal Enthalpies -693.724460 Eh
Sum of electronic and thermal Free Energies -693.790916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7177 1.6953 0.6880 2.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5852 -97.0122 -92.7244 -0.1764 4.7715 -2.6988

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