GENERAL INFO

Title: 000121607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92444
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: -1157.34804850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3110 -0.9607 -1.1290 1.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9862 -146.6058 -142.6234 -0.0329 -6.8558 -2.5719

JOB |

Energies

Energy Value Units
SCF Done: -1157.34795857 Eh
Zero-point correction 0.523795 Eh
Thermal correction to Energy 0.552716 Eh
Thermal correction to Enthalpy 0.553660 Eh
Thermal correction to Gibbs Free Energy 0.460308 Eh
Sum of electronic and zero-point Energies -1156.824164 Eh
Sum of electronic and thermal Energies -1156.795242 Eh
Sum of electronic and thermal Enthalpies -1156.794298 Eh
Sum of electronic and thermal Free Energies -1156.887651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2687 1.1412 0.9583 1.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9164 -147.4271 -142.0039 1.5724 6.8659 -2.0686

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