GENERAL INFO

Title: 000186005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O4
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: -766.791793427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1903 0.5011 -1.8050 1.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3998 -93.0526 -89.5436 -11.0774 -10.3977 0.1971

JOB |

Energies

Energy Value Units
SCF Done: -766.791766158 Eh
Zero-point correction 0.257698 Eh
Thermal correction to Energy 0.275348 Eh
Thermal correction to Enthalpy 0.276292 Eh
Thermal correction to Gibbs Free Energy 0.207948 Eh
Sum of electronic and zero-point Energies -766.534069 Eh
Sum of electronic and thermal Energies -766.516419 Eh
Sum of electronic and thermal Enthalpies -766.515474 Eh
Sum of electronic and thermal Free Energies -766.583818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2254 0.2697 1.8498 1.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3253 -90.0929 -90.9465 14.3375 5.2358 1.3283

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