GENERAL INFO

Title: 000231565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O3
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: -809.380278410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3052 2.3025 0.8931 2.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0215 -98.7669 -108.6816 -2.5859 1.4230 8.8834

JOB |

Energies

Energy Value Units
SCF Done: -809.380266021 Eh
Zero-point correction 0.339270 Eh
Thermal correction to Energy 0.358024 Eh
Thermal correction to Enthalpy 0.358968 Eh
Thermal correction to Gibbs Free Energy 0.289085 Eh
Sum of electronic and zero-point Energies -809.040996 Eh
Sum of electronic and thermal Energies -809.022242 Eh
Sum of electronic and thermal Enthalpies -809.021298 Eh
Sum of electronic and thermal Free Energies -809.091181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.4756 0.2490 2.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2897 -95.4466 -112.6225 -1.9941 0.9149 5.4774

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