GENERAL INFO

Title: 000251273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155168
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: -767.036227429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7530 1.5015 -0.3454 1.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5222 -92.5138 -86.5869 15.4069 -3.3137 -0.7300

JOB |

Energies

Energy Value Units
SCF Done: -767.036191939 Eh
Zero-point correction 0.272322 Eh
Thermal correction to Energy 0.290976 Eh
Thermal correction to Enthalpy 0.291921 Eh
Thermal correction to Gibbs Free Energy 0.217996 Eh
Sum of electronic and zero-point Energies -766.763870 Eh
Sum of electronic and thermal Energies -766.745216 Eh
Sum of electronic and thermal Enthalpies -766.744271 Eh
Sum of electronic and thermal Free Energies -766.818196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 -1.6965 0.2489 1.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9733 -100.4977 -86.9584 0.0105 0.3783 0.1037

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