GENERAL INFO

Title: 000092782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 5
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: -1111.90308361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0873 0.2983 3.1888 3.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5485 -138.4292 -148.7667 -2.2059 11.4894 -13.6214

JOB |

Energies

Energy Value Units
SCF Done: -1111.90310476 Eh
Zero-point correction 0.373141 Eh
Thermal correction to Energy 0.394352 Eh
Thermal correction to Enthalpy 0.395296 Eh
Thermal correction to Gibbs Free Energy 0.324498 Eh
Sum of electronic and zero-point Energies -1111.529964 Eh
Sum of electronic and thermal Energies -1111.508753 Eh
Sum of electronic and thermal Enthalpies -1111.507808 Eh
Sum of electronic and thermal Free Energies -1111.578607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0901 0.4204 -3.1753 3.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5844 -139.5041 -147.6585 1.7697 11.4763 14.0949

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