GENERAL INFO

Title: 000064339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40082
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: -766.856767826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2816 -1.9322 -1.3429 2.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7680 -96.8005 -94.0118 -3.6984 6.4850 -1.7612

JOB |

Energies

Energy Value Units
SCF Done: -766.856798487 Eh
Zero-point correction 0.264790 Eh
Thermal correction to Energy 0.278314 Eh
Thermal correction to Enthalpy 0.279258 Eh
Thermal correction to Gibbs Free Energy 0.224559 Eh
Sum of electronic and zero-point Energies -766.592008 Eh
Sum of electronic and thermal Energies -766.578484 Eh
Sum of electronic and thermal Enthalpies -766.577540 Eh
Sum of electronic and thermal Free Energies -766.632239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3049 1.8762 1.3988 2.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4933 -96.8465 -94.2675 3.7608 -6.4533 -1.6516

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