GENERAL INFO

Title: 000022801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -767.025668009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0360 -2.8855 -0.6386 3.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7825 -89.4720 -87.9067 4.1476 0.1389 6.7544

JOB |

Energies

Energy Value Units
SCF Done: -767.025670559 Eh
Zero-point correction 0.271886 Eh
Thermal correction to Energy 0.290703 Eh
Thermal correction to Enthalpy 0.291647 Eh
Thermal correction to Gibbs Free Energy 0.220803 Eh
Sum of electronic and zero-point Energies -766.753784 Eh
Sum of electronic and thermal Energies -766.734967 Eh
Sum of electronic and thermal Enthalpies -766.734023 Eh
Sum of electronic and thermal Free Energies -766.804867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6521 1.6141 0.4071 3.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0170 -80.8123 -92.1075 -3.4372 -5.0782 -1.0751

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