GENERAL INFO

Title: 000162155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100324
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: -688.444473182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.6615 0.0014 0.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6893 -71.8642 -74.8847 -0.0059 -5.6097 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -688.444460433 Eh
Zero-point correction 0.220232 Eh
Thermal correction to Energy 0.233532 Eh
Thermal correction to Enthalpy 0.234477 Eh
Thermal correction to Gibbs Free Energy 0.177092 Eh
Sum of electronic and zero-point Energies -688.224228 Eh
Sum of electronic and thermal Energies -688.210928 Eh
Sum of electronic and thermal Enthalpies -688.209984 Eh
Sum of electronic and thermal Free Energies -688.267368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0003 0.6614 0.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1429 -74.4303 -72.0072 4.8142 0.0025 -0.0067

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