GENERAL INFO

Title: 000220176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133658
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: -766.795383632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4439 3.7619 0.8789 3.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4746 -101.2102 -97.5349 8.5557 1.6253 -1.4969

JOB |

Energies

Energy Value Units
SCF Done: -766.795423195 Eh
Zero-point correction 0.257772 Eh
Thermal correction to Energy 0.274402 Eh
Thermal correction to Enthalpy 0.275346 Eh
Thermal correction to Gibbs Free Energy 0.211858 Eh
Sum of electronic and zero-point Energies -766.537651 Eh
Sum of electronic and thermal Energies -766.521021 Eh
Sum of electronic and thermal Enthalpies -766.520077 Eh
Sum of electronic and thermal Free Energies -766.583565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4101 -3.8669 0.0362 3.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1614 -101.6361 -97.0713 7.7351 -0.0638 0.0315

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