GENERAL INFO

Title: 000184907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 5
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: -1078.65272198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9709 -2.7739 3.4802 4.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5446 -134.8040 -145.1708 -7.8214 12.0485 11.4456

JOB |

Energies

Energy Value Units
SCF Done: -1078.65267874 Eh
Zero-point correction 0.454852 Eh
Thermal correction to Energy 0.479832 Eh
Thermal correction to Enthalpy 0.480776 Eh
Thermal correction to Gibbs Free Energy 0.398980 Eh
Sum of electronic and zero-point Energies -1078.197827 Eh
Sum of electronic and thermal Energies -1078.172847 Eh
Sum of electronic and thermal Enthalpies -1078.171903 Eh
Sum of electronic and thermal Free Energies -1078.253699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0021 2.8544 -3.3959 4.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0616 -135.6035 -144.2533 8.4585 -12.1891 11.6705

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