GENERAL INFO

Title: 000158524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 O 2
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: -854.374082652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9503 1.3858 -0.4886 2.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6597 -118.3166 -119.1321 -0.2907 -5.9813 -2.4006

JOB |

Energies

Energy Value Units
SCF Done: -854.374037390 Eh
Zero-point correction 0.459399 Eh
Thermal correction to Energy 0.484157 Eh
Thermal correction to Enthalpy 0.485101 Eh
Thermal correction to Gibbs Free Energy 0.400607 Eh
Sum of electronic and zero-point Energies -853.914638 Eh
Sum of electronic and thermal Energies -853.889880 Eh
Sum of electronic and thermal Enthalpies -853.888936 Eh
Sum of electronic and thermal Free Energies -853.973430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8946 -1.4708 0.4577 2.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5570 -118.2571 -119.0447 -0.3299 5.8731 -2.1702

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