GENERAL INFO

Title: 000288652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O2
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: -809.172405899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6854 0.6252 -1.7253 5.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5257 -102.8828 -115.3266 -12.6281 -7.0659 -1.0449

JOB |

Energies

Energy Value Units
SCF Done: -809.172392548 Eh
Zero-point correction 0.326041 Eh
Thermal correction to Energy 0.343741 Eh
Thermal correction to Enthalpy 0.344685 Eh
Thermal correction to Gibbs Free Energy 0.281371 Eh
Sum of electronic and zero-point Energies -808.846351 Eh
Sum of electronic and thermal Energies -808.828652 Eh
Sum of electronic and thermal Enthalpies -808.827707 Eh
Sum of electronic and thermal Free Energies -808.891021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6954 -0.5752 1.7152 5.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1030 -103.3342 -115.3939 12.8438 7.3643 -0.8921

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