GENERAL INFO

Title: 000085758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54049
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: -767.035850388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -2.7400 -0.0021 2.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7150 -85.6147 -97.1578 -0.0005 -3.5078 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -767.035771370 Eh
Zero-point correction 0.271107 Eh
Thermal correction to Energy 0.289807 Eh
Thermal correction to Enthalpy 0.290751 Eh
Thermal correction to Gibbs Free Energy 0.220950 Eh
Sum of electronic and zero-point Energies -766.764664 Eh
Sum of electronic and thermal Energies -766.745964 Eh
Sum of electronic and thermal Enthalpies -766.745020 Eh
Sum of electronic and thermal Free Energies -766.814822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 2.7397 -0.0006 2.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3745 -86.1622 -97.4987 -0.0035 1.4696 0.0007

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