GENERAL INFO

Title: 000001660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 38 O 1
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: -896.900396686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7403 0.3727 -1.0309 1.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7841 -138.4551 -133.6716 1.6802 1.4608 -0.3297

JOB |

Energies

Energy Value Units
SCF Done: -896.900196704 Eh
Zero-point correction 0.537606 Eh
Thermal correction to Energy 0.565399 Eh
Thermal correction to Enthalpy 0.566343 Eh
Thermal correction to Gibbs Free Energy 0.475269 Eh
Sum of electronic and zero-point Energies -896.362591 Eh
Sum of electronic and thermal Energies -896.334798 Eh
Sum of electronic and thermal Enthalpies -896.333854 Eh
Sum of electronic and thermal Free Energies -896.424928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6099 0.2164 1.1538 1.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7380 -138.6359 -134.2088 -2.9509 -1.4390 1.2270

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