GENERAL INFO

Title: 000081307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 3
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: -930.736257469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2439 -0.3792 0.5755 0.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7413 -126.9268 -138.2038 3.0791 2.2520 4.8695

JOB |

Energies

Energy Value Units
SCF Done: -930.736107237 Eh
Zero-point correction 0.488002 Eh
Thermal correction to Energy 0.513366 Eh
Thermal correction to Enthalpy 0.514310 Eh
Thermal correction to Gibbs Free Energy 0.430136 Eh
Sum of electronic and zero-point Energies -930.248105 Eh
Sum of electronic and thermal Energies -930.222741 Eh
Sum of electronic and thermal Enthalpies -930.221797 Eh
Sum of electronic and thermal Free Energies -930.305971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2477 -0.4691 -0.5027 0.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0109 -128.4831 -136.3410 -2.6905 2.9313 -6.4961

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