GENERAL INFO

Title: 000019123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13074
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: -962.826243424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0477 0.7186 -5.9858 6.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0115 -126.0015 -146.5655 -10.3957 7.8230 4.8185

JOB |

Energies

Energy Value Units
SCF Done: -962.826237423 Eh
Zero-point correction 0.384207 Eh
Thermal correction to Energy 0.406791 Eh
Thermal correction to Enthalpy 0.407736 Eh
Thermal correction to Gibbs Free Energy 0.329377 Eh
Sum of electronic and zero-point Energies -962.442030 Eh
Sum of electronic and thermal Energies -962.419446 Eh
Sum of electronic and thermal Enthalpies -962.418502 Eh
Sum of electronic and thermal Free Energies -962.496861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0725 0.3605 -6.0177 6.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0688 -124.7950 -147.8928 -8.7671 -11.1514 -0.8136

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