GENERAL INFO

Title: 000094021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62675
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: -694.025785584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3097 -0.1508 3.2263 3.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9123 -85.4724 -92.4078 -1.2238 -0.4776 -3.7218

JOB |

Energies

Energy Value Units
SCF Done: -694.025780771 Eh
Zero-point correction 0.299142 Eh
Thermal correction to Energy 0.315913 Eh
Thermal correction to Enthalpy 0.316858 Eh
Thermal correction to Gibbs Free Energy 0.252663 Eh
Sum of electronic and zero-point Energies -693.726638 Eh
Sum of electronic and thermal Energies -693.709867 Eh
Sum of electronic and thermal Enthalpies -693.708923 Eh
Sum of electronic and thermal Free Energies -693.773117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3142 -0.3080 3.2147 3.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8412 -85.1474 -92.9824 -1.6426 -0.4036 -3.4529

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