GENERAL INFO

Title: 000008955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8395
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: -968.557109308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9684 -0.6753 -1.7621 2.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3217 -138.6570 -140.2299 14.2718 -13.8805 0.9536

JOB |

Energies

Energy Value Units
SCF Done: -968.557051290 Eh
Zero-point correction 0.484359 Eh
Thermal correction to Energy 0.507089 Eh
Thermal correction to Enthalpy 0.508033 Eh
Thermal correction to Gibbs Free Energy 0.434177 Eh
Sum of electronic and zero-point Energies -968.072692 Eh
Sum of electronic and thermal Energies -968.049962 Eh
Sum of electronic and thermal Enthalpies -968.049018 Eh
Sum of electronic and thermal Free Energies -968.122874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9696 0.5407 -1.8062 2.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4338 -138.7844 -140.1404 15.3277 12.8460 -1.0957

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