GENERAL INFO

Title: 000015644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 3
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: -885.513630128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5091 0.4624 2.8117 2.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1087 -116.5288 -118.7150 0.2762 5.3768 -1.0615

JOB |

Energies

Energy Value Units
SCF Done: -885.513630968 Eh
Zero-point correction 0.350806 Eh
Thermal correction to Energy 0.371233 Eh
Thermal correction to Enthalpy 0.372177 Eh
Thermal correction to Gibbs Free Energy 0.300387 Eh
Sum of electronic and zero-point Energies -885.162825 Eh
Sum of electronic and thermal Energies -885.142398 Eh
Sum of electronic and thermal Enthalpies -885.141454 Eh
Sum of electronic and thermal Free Energies -885.213244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5607 -1.7478 2.2381 2.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9429 -118.0250 -117.3924 2.4210 -4.5971 1.6245

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