GENERAL INFO

Title: 000160109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 2
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: -968.540694726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3509 0.5794 -2.0972 2.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8822 -148.2869 -134.4602 1.4092 -3.3509 0.9258

JOB |

Energies

Energy Value Units
SCF Done: -968.540545740 Eh
Zero-point correction 0.475624 Eh
Thermal correction to Energy 0.501463 Eh
Thermal correction to Enthalpy 0.502407 Eh
Thermal correction to Gibbs Free Energy 0.418220 Eh
Sum of electronic and zero-point Energies -968.064921 Eh
Sum of electronic and thermal Energies -968.039082 Eh
Sum of electronic and thermal Enthalpies -968.038138 Eh
Sum of electronic and thermal Free Energies -968.122326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4201 0.2402 -2.1507 2.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7308 -147.8228 -135.3133 -0.3390 -3.0993 3.2954

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