GENERAL INFO

Title: 000099819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63221
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: -886.722911906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4846 3.6571 0.2168 5.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5049 -113.5944 -124.4268 2.9690 0.0577 -0.1664

JOB |

Energies

Energy Value Units
SCF Done: -886.722914519 Eh
Zero-point correction 0.369740 Eh
Thermal correction to Energy 0.391954 Eh
Thermal correction to Enthalpy 0.392898 Eh
Thermal correction to Gibbs Free Energy 0.319453 Eh
Sum of electronic and zero-point Energies -886.353174 Eh
Sum of electronic and thermal Energies -886.330960 Eh
Sum of electronic and thermal Enthalpies -886.330016 Eh
Sum of electronic and thermal Free Energies -886.403461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4764 3.6714 -0.0243 5.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9713 -113.7595 -124.4313 -3.3602 -0.1229 -0.1254

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