GENERAL INFO

Title: 000193311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 6
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: -1188.25707125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0210 -1.7720 3.6569 5.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2876 -142.7670 -155.9849 3.1936 -2.0143 3.6708

JOB |

Energies

Energy Value Units
SCF Done: -1188.25708811 Eh
Zero-point correction 0.400704 Eh
Thermal correction to Energy 0.423206 Eh
Thermal correction to Enthalpy 0.424150 Eh
Thermal correction to Gibbs Free Energy 0.351382 Eh
Sum of electronic and zero-point Energies -1187.856384 Eh
Sum of electronic and thermal Energies -1187.833882 Eh
Sum of electronic and thermal Enthalpies -1187.832938 Eh
Sum of electronic and thermal Free Energies -1187.905706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9032 1.6366 3.8438 5.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3104 -142.5867 -156.5246 3.1139 1.5748 -3.2472

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