GENERAL INFO

Title: 000013108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10268
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: -968.570943800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8342 -0.7079 -0.9334 7.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9541 -136.1545 -136.2179 -0.3477 -1.0592 1.0070

JOB |

Energies

Energy Value Units
SCF Done: -968.571040593 Eh
Zero-point correction 0.485171 Eh
Thermal correction to Energy 0.507830 Eh
Thermal correction to Enthalpy 0.508774 Eh
Thermal correction to Gibbs Free Energy 0.434133 Eh
Sum of electronic and zero-point Energies -968.085870 Eh
Sum of electronic and thermal Energies -968.063211 Eh
Sum of electronic and thermal Enthalpies -968.062267 Eh
Sum of electronic and thermal Free Energies -968.136908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8296 0.3946 -1.1464 7.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7328 -136.6429 -135.7540 0.2755 1.6283 -0.9143

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