GENERAL INFO

Title: 000027409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -886.671891040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1786 0.6976 2.2144 4.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5266 -120.5884 -119.5929 9.3202 -12.9816 -0.3561

JOB |

Energies

Energy Value Units
SCF Done: -886.671893072 Eh
Zero-point correction 0.367024 Eh
Thermal correction to Energy 0.389396 Eh
Thermal correction to Enthalpy 0.390341 Eh
Thermal correction to Gibbs Free Energy 0.313851 Eh
Sum of electronic and zero-point Energies -886.304869 Eh
Sum of electronic and thermal Energies -886.282497 Eh
Sum of electronic and thermal Enthalpies -886.281552 Eh
Sum of electronic and thermal Free Energies -886.358042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8341 2.8547 -0.0128 4.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6831 -122.0009 -121.4337 10.8364 -11.3459 0.7777

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