GENERAL INFO

Title: 000134057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -962.792737020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7375 -0.0906 -1.3758 2.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1566 -122.0881 -131.9790 -13.7275 -12.2183 -0.7313

JOB |

Energies

Energy Value Units
SCF Done: -962.792864614 Eh
Zero-point correction 0.383892 Eh
Thermal correction to Energy 0.406489 Eh
Thermal correction to Enthalpy 0.407433 Eh
Thermal correction to Gibbs Free Energy 0.329503 Eh
Sum of electronic and zero-point Energies -962.408972 Eh
Sum of electronic and thermal Energies -962.386376 Eh
Sum of electronic and thermal Enthalpies -962.385432 Eh
Sum of electronic and thermal Free Energies -962.463362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7471 0.2617 1.3426 2.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1830 -123.5653 -131.4796 15.3916 9.7082 -2.5999

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