GENERAL INFO

Title: 000137142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -734.019639689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3395 0.4061 -0.7186 1.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4814 -104.1146 -105.8832 1.6321 -1.0386 -0.2534

JOB |

Energies

Energy Value Units
SCF Done: -734.019645427 Eh
Zero-point correction 0.319724 Eh
Thermal correction to Energy 0.336964 Eh
Thermal correction to Enthalpy 0.337908 Eh
Thermal correction to Gibbs Free Energy 0.275943 Eh
Sum of electronic and zero-point Energies -733.699921 Eh
Sum of electronic and thermal Energies -733.682681 Eh
Sum of electronic and thermal Enthalpies -733.681737 Eh
Sum of electronic and thermal Free Energies -733.743703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3374 0.4024 0.7239 1.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5349 -104.1600 -105.9057 -1.4858 -1.0398 0.2596

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