GENERAL INFO

Title: 000263038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O5
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: -767.049391161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8868 1.5164 0.8183 1.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2960 -85.2266 -95.2382 -3.6358 -3.4826 -7.0156

JOB |

Energies

Energy Value Units
SCF Done: -767.049394424 Eh
Zero-point correction 0.273075 Eh
Thermal correction to Energy 0.291104 Eh
Thermal correction to Enthalpy 0.292048 Eh
Thermal correction to Gibbs Free Energy 0.225186 Eh
Sum of electronic and zero-point Energies -766.776320 Eh
Sum of electronic and thermal Energies -766.758291 Eh
Sum of electronic and thermal Enthalpies -766.757347 Eh
Sum of electronic and thermal Free Energies -766.824208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8507 -1.2681 -1.1926 1.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3053 -82.8051 -98.5032 2.6246 4.8266 -3.7617

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