GENERAL INFO

Title: 000016306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10825
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: -691.886600969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0001 -0.0050 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0054 -95.7478 -82.0577 4.8541 -0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -691.886601033 Eh
Zero-point correction 0.268148 Eh
Thermal correction to Energy 0.285699 Eh
Thermal correction to Enthalpy 0.286643 Eh
Thermal correction to Gibbs Free Energy 0.217875 Eh
Sum of electronic and zero-point Energies -691.618453 Eh
Sum of electronic and thermal Energies -691.600902 Eh
Sum of electronic and thermal Enthalpies -691.599958 Eh
Sum of electronic and thermal Free Energies -691.668726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0001 0.0050 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0135 -95.7397 -82.0576 -4.8847 0.0006 -0.0005

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