GENERAL INFO

Title: 000072504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45841
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: -1188.22282819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9575 1.7126 -0.4335 2.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5012 -154.1939 -149.1906 20.0082 -17.8059 7.8048

JOB |

Energies

Energy Value Units
SCF Done: -1188.22286662 Eh
Zero-point correction 0.398898 Eh
Thermal correction to Energy 0.421954 Eh
Thermal correction to Enthalpy 0.422898 Eh
Thermal correction to Gibbs Free Energy 0.349405 Eh
Sum of electronic and zero-point Energies -1187.823969 Eh
Sum of electronic and thermal Energies -1187.800913 Eh
Sum of electronic and thermal Enthalpies -1187.799969 Eh
Sum of electronic and thermal Free Energies -1187.873461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9048 -1.7488 0.4005 2.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6088 -155.8284 -148.5008 -21.3948 16.7557 8.0082

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