GENERAL INFO

Title: 000027212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -884.349822445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8402 0.2830 0.4430 4.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1648 -108.1881 -118.8031 -18.3082 2.0066 -0.4414

JOB |

Energies

Energy Value Units
SCF Done: -884.349867276 Eh
Zero-point correction 0.333620 Eh
Thermal correction to Energy 0.350682 Eh
Thermal correction to Enthalpy 0.351626 Eh
Thermal correction to Gibbs Free Energy 0.290099 Eh
Sum of electronic and zero-point Energies -884.016248 Eh
Sum of electronic and thermal Energies -883.999185 Eh
Sum of electronic and thermal Enthalpies -883.998241 Eh
Sum of electronic and thermal Free Energies -884.059768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8422 0.2658 0.4359 4.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6220 -108.1866 -118.8161 -18.4167 1.4768 0.0807

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