GENERAL INFO

Title: 000184027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -688.430229237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7628 2.7090 1.7291 4.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5521 -81.6020 -75.1919 -4.8124 -1.3513 1.5315

JOB |

Energies

Energy Value Units
SCF Done: -688.430306860 Eh
Zero-point correction 0.215189 Eh
Thermal correction to Energy 0.230462 Eh
Thermal correction to Enthalpy 0.231406 Eh
Thermal correction to Gibbs Free Energy 0.172115 Eh
Sum of electronic and zero-point Energies -688.215117 Eh
Sum of electronic and thermal Energies -688.199845 Eh
Sum of electronic and thermal Enthalpies -688.198901 Eh
Sum of electronic and thermal Free Energies -688.258192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5554 2.3102 2.4681 4.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0389 -82.6397 -74.8382 -3.2452 -2.8310 -0.9338

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