GENERAL INFO

Title: 000250477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O4
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: -767.994602981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2848 2.1532 -0.1007 2.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9580 -90.6351 -95.5220 0.4533 -12.4356 -5.9621

JOB |

Energies

Energy Value Units
SCF Done: -767.994618686 Eh
Zero-point correction 0.281448 Eh
Thermal correction to Energy 0.298989 Eh
Thermal correction to Enthalpy 0.299934 Eh
Thermal correction to Gibbs Free Energy 0.233495 Eh
Sum of electronic and zero-point Energies -767.713170 Eh
Sum of electronic and thermal Energies -767.695629 Eh
Sum of electronic and thermal Enthalpies -767.694685 Eh
Sum of electronic and thermal Free Energies -767.761124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0344 -2.2708 -0.2644 2.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1692 -91.8599 -95.8798 0.2493 12.8945 4.7363

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