GENERAL INFO

Title: 000002985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -811.377219662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6675 0.9190 -0.3403 1.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9435 -135.0770 -106.4598 7.3079 -0.5368 5.9053

JOB |

Energies

Energy Value Units
SCF Done: -811.377235290 Eh
Zero-point correction 0.360913 Eh
Thermal correction to Energy 0.384685 Eh
Thermal correction to Enthalpy 0.385630 Eh
Thermal correction to Gibbs Free Energy 0.303498 Eh
Sum of electronic and zero-point Energies -811.016322 Eh
Sum of electronic and thermal Energies -810.992550 Eh
Sum of electronic and thermal Enthalpies -810.991606 Eh
Sum of electronic and thermal Free Energies -811.073738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5474 -1.0056 0.3090 1.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3371 -133.1557 -106.1457 -11.2567 0.8682 4.9941

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