GENERAL INFO

Title: 000186030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1037.95206006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0475 -3.6961 -5.7430 6.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5873 -149.5504 -141.1949 -0.2080 8.3360 -3.2086

JOB |

Energies

Energy Value Units
SCF Done: -1037.95193351 Eh
Zero-point correction 0.392536 Eh
Thermal correction to Energy 0.413478 Eh
Thermal correction to Enthalpy 0.414422 Eh
Thermal correction to Gibbs Free Energy 0.342680 Eh
Sum of electronic and zero-point Energies -1037.559398 Eh
Sum of electronic and thermal Energies -1037.538456 Eh
Sum of electronic and thermal Enthalpies -1037.537511 Eh
Sum of electronic and thermal Free Energies -1037.609253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1268 0.1267 -6.7351 6.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2732 -145.4298 -149.2888 -3.3618 4.0984 -3.4986

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