GENERAL INFO

Title: 000243589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30O2
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: -853.212194389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5931 -2.3398 1.0783 2.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2222 -125.7564 -125.7627 6.3786 -4.5799 1.8193

JOB |

Energies

Energy Value Units
SCF Done: -853.212206885 Eh
Zero-point correction 0.450258 Eh
Thermal correction to Energy 0.468413 Eh
Thermal correction to Enthalpy 0.469357 Eh
Thermal correction to Gibbs Free Energy 0.407536 Eh
Sum of electronic and zero-point Energies -852.761948 Eh
Sum of electronic and thermal Energies -852.743794 Eh
Sum of electronic and thermal Enthalpies -852.742850 Eh
Sum of electronic and thermal Free Energies -852.804671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5758 -2.3500 1.0654 2.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1484 -125.9226 -125.7119 6.3672 -4.5651 1.8442

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