GENERAL INFO

Title: 000170094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102574
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: -768.000847429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6221 -0.4712 1.0454 1.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4748 -92.2182 -99.6762 -8.0467 8.0012 2.9050

JOB |

Energies

Energy Value Units
SCF Done: -768.000841288 Eh
Zero-point correction 0.277978 Eh
Thermal correction to Energy 0.296952 Eh
Thermal correction to Enthalpy 0.297896 Eh
Thermal correction to Gibbs Free Energy 0.226098 Eh
Sum of electronic and zero-point Energies -767.722863 Eh
Sum of electronic and thermal Energies -767.703890 Eh
Sum of electronic and thermal Enthalpies -767.702945 Eh
Sum of electronic and thermal Free Energies -767.774743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6447 0.4418 1.0226 1.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0639 -92.4960 -99.7809 -8.0134 -8.0617 -3.1393

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