GENERAL INFO

Title: 000156010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94714
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: -811.366337085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8222 0.6639 0.3630 4.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1052 -109.1333 -113.2507 6.2376 4.3157 -5.7127

JOB |

Energies

Energy Value Units
SCF Done: -811.366302579 Eh
Zero-point correction 0.361752 Eh
Thermal correction to Energy 0.384985 Eh
Thermal correction to Enthalpy 0.385930 Eh
Thermal correction to Gibbs Free Energy 0.305268 Eh
Sum of electronic and zero-point Energies -811.004550 Eh
Sum of electronic and thermal Energies -810.981317 Eh
Sum of electronic and thermal Enthalpies -810.980373 Eh
Sum of electronic and thermal Free Energies -811.061035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8623 0.2411 -0.3613 4.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2257 -108.2772 -113.2164 -4.7537 4.6515 5.3482

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