GENERAL INFO

Title: 000137364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -616.748211977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9956 -3.5097 2.1064 4.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0231 -92.9789 -75.8422 14.0919 -2.7873 -2.7677

JOB |

Energies

Energy Value Units
SCF Done: -616.748229190 Eh
Zero-point correction 0.266211 Eh
Thermal correction to Energy 0.281236 Eh
Thermal correction to Enthalpy 0.282180 Eh
Thermal correction to Gibbs Free Energy 0.222366 Eh
Sum of electronic and zero-point Energies -616.482019 Eh
Sum of electronic and thermal Energies -616.466993 Eh
Sum of electronic and thermal Enthalpies -616.466049 Eh
Sum of electronic and thermal Free Energies -616.525863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9258 3.6949 1.7992 4.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6551 -93.2712 -76.4137 14.4712 1.9196 4.1493

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