GENERAL INFO

Title: 000219390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O5
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: -840.739483327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1900 -4.2317 -0.9458 4.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7953 -100.8544 -101.4314 1.3467 -0.9964 2.4841

JOB |

Energies

Energy Value Units
SCF Done: -840.739463991 Eh
Zero-point correction 0.239460 Eh
Thermal correction to Energy 0.256357 Eh
Thermal correction to Enthalpy 0.257302 Eh
Thermal correction to Gibbs Free Energy 0.192448 Eh
Sum of electronic and zero-point Energies -840.500004 Eh
Sum of electronic and thermal Energies -840.483107 Eh
Sum of electronic and thermal Enthalpies -840.482162 Eh
Sum of electronic and thermal Free Energies -840.547016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0203 4.3290 0.8808 4.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2618 -100.4222 -101.1691 -2.1543 1.8352 2.5228

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