GENERAL INFO

Title: 000154168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -810.574217292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9666 1.1380 -3.7013 4.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4621 -108.8980 -110.3290 -7.6088 -10.9941 -4.1199

JOB |

Energies

Energy Value Units
SCF Done: -810.574227245 Eh
Zero-point correction 0.358326 Eh
Thermal correction to Energy 0.378720 Eh
Thermal correction to Enthalpy 0.379664 Eh
Thermal correction to Gibbs Free Energy 0.308403 Eh
Sum of electronic and zero-point Energies -810.215901 Eh
Sum of electronic and thermal Energies -810.195508 Eh
Sum of electronic and thermal Enthalpies -810.194564 Eh
Sum of electronic and thermal Free Energies -810.265824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9884 -0.6460 3.8011 4.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7431 -110.5601 -109.2414 9.7230 10.0155 -4.3412

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