GENERAL INFO

Title: 000186150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1189.48641099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3120 2.2888 1.1910 3.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6123 -134.6875 -151.5619 -2.7183 -7.6714 -8.5361

JOB |

Energies

Energy Value Units
SCF Done: -1189.48642782 Eh
Zero-point correction 0.420618 Eh
Thermal correction to Energy 0.445995 Eh
Thermal correction to Enthalpy 0.446939 Eh
Thermal correction to Gibbs Free Energy 0.365718 Eh
Sum of electronic and zero-point Energies -1189.065810 Eh
Sum of electronic and thermal Energies -1189.040433 Eh
Sum of electronic and thermal Enthalpies -1189.039489 Eh
Sum of electronic and thermal Free Energies -1189.120710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3996 -2.1296 -1.3070 3.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7811 -133.6849 -153.1098 2.4308 7.5603 -7.4828

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