GENERAL INFO

Title: 000086374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53634
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: -767.974979658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7939 -2.8824 -0.8709 3.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1750 -97.3005 -97.4462 5.0233 3.9572 0.6735

JOB |

Energies

Energy Value Units
SCF Done: -767.975004305 Eh
Zero-point correction 0.279341 Eh
Thermal correction to Energy 0.297689 Eh
Thermal correction to Enthalpy 0.298634 Eh
Thermal correction to Gibbs Free Energy 0.230321 Eh
Sum of electronic and zero-point Energies -767.695664 Eh
Sum of electronic and thermal Energies -767.677315 Eh
Sum of electronic and thermal Enthalpies -767.676371 Eh
Sum of electronic and thermal Free Energies -767.744683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8244 2.6974 1.3195 3.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3062 -97.5401 -97.7273 -4.8120 -4.6839 0.3180

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