GENERAL INFO

Title: 000170898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1005.67144527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7143 -0.8507 0.9387 1.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2274 -134.4836 -147.0866 -1.4987 -7.9986 -0.4294

JOB |

Energies

Energy Value Units
SCF Done: -1005.67144576 Eh
Zero-point correction 0.476363 Eh
Thermal correction to Energy 0.503185 Eh
Thermal correction to Enthalpy 0.504129 Eh
Thermal correction to Gibbs Free Energy 0.417392 Eh
Sum of electronic and zero-point Energies -1005.195082 Eh
Sum of electronic and thermal Energies -1005.168261 Eh
Sum of electronic and thermal Enthalpies -1005.167317 Eh
Sum of electronic and thermal Free Energies -1005.254053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6416 -0.9476 -0.8978 1.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3687 -134.4209 -147.8981 0.7047 -7.6777 -0.8205

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