GENERAL INFO

Title: 000086266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -766.786077056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7228 2.7368 1.4174 4.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1620 -94.2194 -92.1182 5.5564 -3.6909 4.2681

JOB |

Energies

Energy Value Units
SCF Done: -766.786054543 Eh
Zero-point correction 0.257940 Eh
Thermal correction to Energy 0.274742 Eh
Thermal correction to Enthalpy 0.275686 Eh
Thermal correction to Gibbs Free Energy 0.212754 Eh
Sum of electronic and zero-point Energies -766.528114 Eh
Sum of electronic and thermal Energies -766.511312 Eh
Sum of electronic and thermal Enthalpies -766.510368 Eh
Sum of electronic and thermal Free Energies -766.573300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6835 -2.7631 -1.4690 4.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3393 -88.4151 -97.6717 -1.3979 8.4197 2.0850

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