GENERAL INFO

Title: 000121798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92304
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: -617.880051224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3509 -0.8897 2.6843 2.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1421 -81.1012 -85.6023 -0.4314 -1.4146 -0.2358

JOB |

Energies

Energy Value Units
SCF Done: -617.880047964 Eh
Zero-point correction 0.282713 Eh
Thermal correction to Energy 0.299001 Eh
Thermal correction to Enthalpy 0.299945 Eh
Thermal correction to Gibbs Free Energy 0.240313 Eh
Sum of electronic and zero-point Energies -617.597335 Eh
Sum of electronic and thermal Energies -617.581047 Eh
Sum of electronic and thermal Enthalpies -617.580103 Eh
Sum of electronic and thermal Free Energies -617.639735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2311 -1.7868 2.2077 2.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0882 -84.8121 -82.5415 -1.0071 -0.0164 2.2756

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