GENERAL INFO

Title: 000222194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O5
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: -688.537898881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8711 0.0597 -0.7734 1.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4374 -74.4642 -81.9081 -0.3272 1.0562 -2.0562

JOB |

Energies

Energy Value Units
SCF Done: -688.537906786 Eh
Zero-point correction 0.216265 Eh
Thermal correction to Energy 0.232141 Eh
Thermal correction to Enthalpy 0.233086 Eh
Thermal correction to Gibbs Free Energy 0.170682 Eh
Sum of electronic and zero-point Energies -688.321641 Eh
Sum of electronic and thermal Energies -688.305765 Eh
Sum of electronic and thermal Enthalpies -688.304821 Eh
Sum of electronic and thermal Free Energies -688.367224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8639 0.0837 0.7793 1.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3824 -74.3635 -81.9952 0.2528 0.7632 1.8693

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