GENERAL INFO

Title: 000097907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62906
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: -1189.41944753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0218 0.1927 -1.2052 2.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2244 -145.9265 -145.0443 -0.1118 -10.9295 0.7667

JOB |

Energies

Energy Value Units
SCF Done: -1189.41937917 Eh
Zero-point correction 0.419378 Eh
Thermal correction to Energy 0.444169 Eh
Thermal correction to Enthalpy 0.445113 Eh
Thermal correction to Gibbs Free Energy 0.360835 Eh
Sum of electronic and zero-point Energies -1189.000001 Eh
Sum of electronic and thermal Energies -1188.975210 Eh
Sum of electronic and thermal Enthalpies -1188.974266 Eh
Sum of electronic and thermal Free Energies -1189.058544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9558 -0.2117 -1.3075 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6571 -145.7346 -146.2351 0.6499 -10.6348 -1.8713

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