GENERAL INFO

Title: 000108632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85859
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: -896.951802530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2836 -1.3448 2.1287 2.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3752 -140.0145 -139.6609 -0.5916 -5.2835 5.2704

JOB |

Energies

Energy Value Units
SCF Done: -896.951703818 Eh
Zero-point correction 0.538902 Eh
Thermal correction to Energy 0.568034 Eh
Thermal correction to Enthalpy 0.568979 Eh
Thermal correction to Gibbs Free Energy 0.472008 Eh
Sum of electronic and zero-point Energies -896.412802 Eh
Sum of electronic and thermal Energies -896.383669 Eh
Sum of electronic and thermal Enthalpies -896.382725 Eh
Sum of electronic and thermal Free Energies -896.479696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8319 1.0412 2.4919 2.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2047 -138.5287 -139.4559 -0.3900 6.2590 -5.1137

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