GENERAL INFO

Title: 000117330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89596
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: -811.543421861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0709 -1.8211 1.5370 2.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0857 -108.5047 -117.9000 7.2057 -7.9556 1.6155

JOB |

Energies

Energy Value Units
SCF Done: -811.543493906 Eh
Zero-point correction 0.369919 Eh
Thermal correction to Energy 0.388773 Eh
Thermal correction to Enthalpy 0.389718 Eh
Thermal correction to Gibbs Free Energy 0.324538 Eh
Sum of electronic and zero-point Energies -811.173575 Eh
Sum of electronic and thermal Energies -811.154721 Eh
Sum of electronic and thermal Enthalpies -811.153776 Eh
Sum of electronic and thermal Free Energies -811.218955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0323 -1.8589 1.4919 2.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2752 -107.6415 -118.5411 7.5845 -7.5826 1.7535

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