GENERAL INFO

Title: 000070916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46685
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: -767.980785191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0295 1.3485 -2.6793 3.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6909 -91.6966 -99.1772 8.6971 2.3328 2.2791

JOB |

Energies

Energy Value Units
SCF Done: -767.980805002 Eh
Zero-point correction 0.277192 Eh
Thermal correction to Energy 0.296227 Eh
Thermal correction to Enthalpy 0.297171 Eh
Thermal correction to Gibbs Free Energy 0.226902 Eh
Sum of electronic and zero-point Energies -767.703613 Eh
Sum of electronic and thermal Energies -767.684578 Eh
Sum of electronic and thermal Enthalpies -767.683634 Eh
Sum of electronic and thermal Free Energies -767.753903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0500 1.4520 2.6163 3.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9100 -91.7541 -99.4359 -8.6296 2.7353 -2.9441

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