GENERAL INFO

Title: 000134707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72335
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: -810.603663180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4378 2.9195 -0.2519 3.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2028 -110.5278 -108.7759 -9.7279 -1.0228 -2.4299

JOB |

Energies

Energy Value Units
SCF Done: -810.603647546 Eh
Zero-point correction 0.362280 Eh
Thermal correction to Energy 0.381145 Eh
Thermal correction to Enthalpy 0.382089 Eh
Thermal correction to Gibbs Free Energy 0.316571 Eh
Sum of electronic and zero-point Energies -810.241368 Eh
Sum of electronic and thermal Energies -810.222503 Eh
Sum of electronic and thermal Enthalpies -810.221559 Eh
Sum of electronic and thermal Free Energies -810.287076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5062 -2.8587 -0.2770 3.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9328 -109.9203 -108.7702 -10.0305 1.4946 2.1657

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