GENERAL INFO

Title: 000244479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149198
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: -766.766421006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1043 0.7064 2.3294 2.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9894 -97.6112 -90.1473 -1.7957 -6.8923 1.2434

JOB |

Energies

Energy Value Units
SCF Done: -766.766346660 Eh
Zero-point correction 0.259188 Eh
Thermal correction to Energy 0.275990 Eh
Thermal correction to Enthalpy 0.276935 Eh
Thermal correction to Gibbs Free Energy 0.210115 Eh
Sum of electronic and zero-point Energies -766.507159 Eh
Sum of electronic and thermal Energies -766.490356 Eh
Sum of electronic and thermal Enthalpies -766.489412 Eh
Sum of electronic and thermal Free Energies -766.556232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0961 -2.2339 0.9769 2.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8385 -91.0688 -95.8270 -5.8828 2.6219 -3.5528

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