GENERAL INFO

Title: 000154167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97869
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: -810.575661697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5298 -0.6991 3.1813 4.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0636 -112.9630 -108.6671 16.1584 10.7061 -2.4100

JOB |

Energies

Energy Value Units
SCF Done: -810.575678452 Eh
Zero-point correction 0.358220 Eh
Thermal correction to Energy 0.378599 Eh
Thermal correction to Enthalpy 0.379543 Eh
Thermal correction to Gibbs Free Energy 0.308356 Eh
Sum of electronic and zero-point Energies -810.217459 Eh
Sum of electronic and thermal Energies -810.197080 Eh
Sum of electronic and thermal Enthalpies -810.196135 Eh
Sum of electronic and thermal Free Energies -810.267323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5110 -0.5148 3.2368 4.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4386 -114.0168 -108.2370 17.5022 9.2853 -2.0970

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