GENERAL INFO

Title: 000050374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 5
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: -841.866139924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8958 4.8540 0.5151 5.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8493 -114.7744 -97.1519 3.9099 -5.8107 -1.4357

JOB |

Energies

Energy Value Units
SCF Done: -841.866136755 Eh
Zero-point correction 0.260025 Eh
Thermal correction to Energy 0.278813 Eh
Thermal correction to Enthalpy 0.279757 Eh
Thermal correction to Gibbs Free Energy 0.209217 Eh
Sum of electronic and zero-point Energies -841.606112 Eh
Sum of electronic and thermal Energies -841.587324 Eh
Sum of electronic and thermal Enthalpies -841.586380 Eh
Sum of electronic and thermal Free Energies -841.656920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9226 -4.8465 0.4277 5.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6287 -115.2774 -97.3386 4.9600 5.3737 1.3966

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