GENERAL INFO

Title: 000028499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 3
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: -617.951148245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9436 0.0582 0.0226 0.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8846 -82.6293 -81.3935 2.7181 1.6368 -4.7089

JOB |

Energies

Energy Value Units
SCF Done: -617.951223055 Eh
Zero-point correction 0.287237 Eh
Thermal correction to Energy 0.303732 Eh
Thermal correction to Enthalpy 0.304676 Eh
Thermal correction to Gibbs Free Energy 0.240691 Eh
Sum of electronic and zero-point Energies -617.663986 Eh
Sum of electronic and thermal Energies -617.647491 Eh
Sum of electronic and thermal Enthalpies -617.646547 Eh
Sum of electronic and thermal Free Energies -617.710532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9437 0.0598 -0.0108 0.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0542 -84.3738 -79.6393 -3.0071 1.0625 4.1112

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