GENERAL INFO

Title: 000079345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -809.201515741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0025 -1.9880 1.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2365 -108.5682 -104.3115 9.8896 -0.0125 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -809.201673815 Eh
Zero-point correction 0.321410 Eh
Thermal correction to Energy 0.341521 Eh
Thermal correction to Enthalpy 0.342466 Eh
Thermal correction to Gibbs Free Energy 0.271765 Eh
Sum of electronic and zero-point Energies -808.880264 Eh
Sum of electronic and thermal Energies -808.860152 Eh
Sum of electronic and thermal Enthalpies -808.859208 Eh
Sum of electronic and thermal Free Energies -808.929908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.0268 1.9875 1.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2356 -105.5653 -104.4067 -8.1076 0.1319 0.0221

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