GENERAL INFO

Title: 000198401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119404
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: -616.721567732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5265 -1.2148 -0.1102 3.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3520 -81.4738 -81.2356 -3.4088 -0.2494 -0.0724

JOB |

Energies

Energy Value Units
SCF Done: -616.721466705 Eh
Zero-point correction 0.267020 Eh
Thermal correction to Energy 0.280830 Eh
Thermal correction to Enthalpy 0.281775 Eh
Thermal correction to Gibbs Free Energy 0.225636 Eh
Sum of electronic and zero-point Energies -616.454447 Eh
Sum of electronic and thermal Energies -616.440636 Eh
Sum of electronic and thermal Enthalpies -616.439692 Eh
Sum of electronic and thermal Free Energies -616.495830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5268 -1.2188 -0.0036 3.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1214 -81.5707 -81.2235 -3.3337 -0.0393 -0.0023

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