GENERAL INFO

Title: 000093321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -1157.33293238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1897 0.5875 2.0647 2.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4436 -145.6757 -146.4449 3.2624 -16.6890 1.8854

JOB |

Energies

Energy Value Units
SCF Done: -1157.33287455 Eh
Zero-point correction 0.522536 Eh
Thermal correction to Energy 0.551905 Eh
Thermal correction to Enthalpy 0.552849 Eh
Thermal correction to Gibbs Free Energy 0.458586 Eh
Sum of electronic and zero-point Energies -1156.810338 Eh
Sum of electronic and thermal Energies -1156.780969 Eh
Sum of electronic and thermal Enthalpies -1156.780025 Eh
Sum of electronic and thermal Free Energies -1156.874289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1820 0.7197 2.0268 2.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4453 -145.4600 -146.3098 2.1635 -17.1406 1.7300

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