GENERAL INFO

Title: 000208304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122147
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: -767.902923515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4686 1.9746 -1.3360 2.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5075 -91.4908 -92.1533 2.3599 -3.8651 -1.1162

JOB |

Energies

Energy Value Units
SCF Done: -767.902795055 Eh
Zero-point correction 0.282663 Eh
Thermal correction to Energy 0.297549 Eh
Thermal correction to Enthalpy 0.298493 Eh
Thermal correction to Gibbs Free Energy 0.240685 Eh
Sum of electronic and zero-point Energies -767.620132 Eh
Sum of electronic and thermal Energies -767.605246 Eh
Sum of electronic and thermal Enthalpies -767.604302 Eh
Sum of electronic and thermal Free Energies -767.662110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5372 2.1573 0.9789 2.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7463 -91.0233 -92.4186 -2.9025 -3.3828 1.0519

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