GENERAL INFO

Title: 000138859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 1
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: -780.453419519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6488 -0.2466 2.1715 2.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4346 -119.0142 -125.8499 -0.9547 4.8572 -0.5326

JOB |

Energies

Energy Value Units
SCF Done: -780.453422509 Eh
Zero-point correction 0.484476 Eh
Thermal correction to Energy 0.506501 Eh
Thermal correction to Enthalpy 0.507445 Eh
Thermal correction to Gibbs Free Energy 0.432948 Eh
Sum of electronic and zero-point Energies -779.968947 Eh
Sum of electronic and thermal Energies -779.946921 Eh
Sum of electronic and thermal Enthalpies -779.945977 Eh
Sum of electronic and thermal Free Energies -780.020475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6638 -0.2572 -2.1588 2.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2672 -119.0047 -125.9926 1.0046 4.7884 0.5149

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