GENERAL INFO

Title: 000246050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30O6
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: -1153.80017533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2148 0.0571 -0.0008 4.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7742 -135.7389 -147.1521 -0.6781 1.8129 -2.7600

JOB |

Energies

Energy Value Units
SCF Done: -1153.80028877 Eh
Zero-point correction 0.459002 Eh
Thermal correction to Energy 0.484893 Eh
Thermal correction to Enthalpy 0.485837 Eh
Thermal correction to Gibbs Free Energy 0.397369 Eh
Sum of electronic and zero-point Energies -1153.341287 Eh
Sum of electronic and thermal Energies -1153.315396 Eh
Sum of electronic and thermal Enthalpies -1153.314451 Eh
Sum of electronic and thermal Free Energies -1153.402920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7430 1.9372 -0.0098 4.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5492 -135.0131 -146.7462 -1.7778 -0.1652 -3.7981

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