GENERAL INFO

Title: 000095569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 4
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: -691.877426904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1779 -2.7118 0.5463 3.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1386 -88.0858 -83.2506 -1.5733 -4.6890 3.8683

JOB |

Energies

Energy Value Units
SCF Done: -691.877411048 Eh
Zero-point correction 0.267865 Eh
Thermal correction to Energy 0.284672 Eh
Thermal correction to Enthalpy 0.285616 Eh
Thermal correction to Gibbs Free Energy 0.222528 Eh
Sum of electronic and zero-point Energies -691.609546 Eh
Sum of electronic and thermal Energies -691.592739 Eh
Sum of electronic and thermal Enthalpies -691.591795 Eh
Sum of electronic and thermal Free Energies -691.654883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5869 -2.3684 -0.2995 3.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5637 -88.7233 -82.7970 0.5050 -4.3751 -4.1545

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