GENERAL INFO

Title: 000181498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106137
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: -1037.96907404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1590 -0.3286 -1.4726 2.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2403 -146.2978 -135.9651 -31.2514 17.1375 9.9015

JOB |

Energies

Energy Value Units
SCF Done: -1037.96900837 Eh
Zero-point correction 0.391227 Eh
Thermal correction to Energy 0.412642 Eh
Thermal correction to Enthalpy 0.413586 Eh
Thermal correction to Gibbs Free Energy 0.343111 Eh
Sum of electronic and zero-point Energies -1037.577781 Eh
Sum of electronic and thermal Energies -1037.556366 Eh
Sum of electronic and thermal Enthalpies -1037.555422 Eh
Sum of electronic and thermal Free Energies -1037.625898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1317 -0.4047 1.4931 2.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8069 -149.2047 -135.5167 32.0945 16.1719 -10.2103

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