GENERAL INFO

Title: 000271770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O2
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: -811.547475973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1112 3.0797 2.1437 4.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4663 -113.1715 -120.4695 -14.4102 6.7500 -1.9791

JOB |

Energies

Energy Value Units
SCF Done: -811.547315394 Eh
Zero-point correction 0.371437 Eh
Thermal correction to Energy 0.389610 Eh
Thermal correction to Enthalpy 0.390554 Eh
Thermal correction to Gibbs Free Energy 0.327454 Eh
Sum of electronic and zero-point Energies -811.175879 Eh
Sum of electronic and thermal Energies -811.157706 Eh
Sum of electronic and thermal Enthalpies -811.156762 Eh
Sum of electronic and thermal Free Energies -811.219861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1028 3.4271 1.5459 4.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3158 -114.0323 -119.0186 -12.8946 9.2682 -3.3190

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