GENERAL INFO

Title: 000156765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95373
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: -810.549833072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1329 1.3035 -4.3966 4.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9501 -117.0131 -110.6138 -9.3890 -8.8816 2.3070

JOB |

Energies

Energy Value Units
SCF Done: -810.549805162 Eh
Zero-point correction 0.361550 Eh
Thermal correction to Energy 0.380242 Eh
Thermal correction to Enthalpy 0.381186 Eh
Thermal correction to Gibbs Free Energy 0.317364 Eh
Sum of electronic and zero-point Energies -810.188255 Eh
Sum of electronic and thermal Energies -810.169563 Eh
Sum of electronic and thermal Enthalpies -810.168619 Eh
Sum of electronic and thermal Free Energies -810.232442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0946 1.3047 -4.4060 4.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4518 -116.5161 -110.6378 -9.4285 -8.6515 2.7477

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