GENERAL INFO

Title: 000081821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 1
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: -735.250353288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3405 2.6005 1.4124 3.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8012 -114.2294 -109.7757 -2.4557 1.0362 -6.0005

JOB |

Energies

Energy Value Units
SCF Done: -735.250324295 Eh
Zero-point correction 0.343848 Eh
Thermal correction to Energy 0.361295 Eh
Thermal correction to Enthalpy 0.362240 Eh
Thermal correction to Gibbs Free Energy 0.299757 Eh
Sum of electronic and zero-point Energies -734.906476 Eh
Sum of electronic and thermal Energies -734.889029 Eh
Sum of electronic and thermal Enthalpies -734.888085 Eh
Sum of electronic and thermal Free Energies -734.950568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3146 -2.6006 -1.4374 3.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3282 -113.8499 -110.4429 1.9155 -0.6195 -6.1237

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