GENERAL INFO

Title: 000188480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1036.72374895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4672 3.2173 1.9101 5.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7165 -134.1512 -135.1843 -30.6621 -3.4589 0.9959

JOB |

Energies

Energy Value Units
SCF Done: -1036.72368754 Eh
Zero-point correction 0.362466 Eh
Thermal correction to Energy 0.386255 Eh
Thermal correction to Enthalpy 0.387199 Eh
Thermal correction to Gibbs Free Energy 0.306709 Eh
Sum of electronic and zero-point Energies -1036.361222 Eh
Sum of electronic and thermal Energies -1036.337433 Eh
Sum of electronic and thermal Enthalpies -1036.336489 Eh
Sum of electronic and thermal Free Energies -1036.416979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5389 -2.8861 2.2716 5.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3136 -132.5745 -134.7941 -29.8465 7.2320 -1.4999

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