GENERAL INFO

Title: 000089293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 4
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: -884.545900307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0108 4.9948 3.9229 7.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4854 -125.9066 -116.3066 9.7908 17.4555 0.9649

JOB |

Energies

Energy Value Units
SCF Done: -884.545863244 Eh
Zero-point correction 0.342867 Eh
Thermal correction to Energy 0.363195 Eh
Thermal correction to Enthalpy 0.364139 Eh
Thermal correction to Gibbs Free Energy 0.290692 Eh
Sum of electronic and zero-point Energies -884.202996 Eh
Sum of electronic and thermal Energies -884.182668 Eh
Sum of electronic and thermal Enthalpies -884.181724 Eh
Sum of electronic and thermal Free Energies -884.255171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1743 -4.5594 -4.2671 7.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9038 -125.7119 -114.7038 -9.2354 -18.5966 0.9361

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