GENERAL INFO

Title: 000227647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O
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: -774.504840073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2411 -3.8901 -0.4827 3.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9020 -119.4571 -116.6632 -8.7414 -1.2241 -1.4413

JOB |

Energies

Energy Value Units
SCF Done: -774.504832047 Eh
Zero-point correction 0.370746 Eh
Thermal correction to Energy 0.389765 Eh
Thermal correction to Enthalpy 0.390710 Eh
Thermal correction to Gibbs Free Energy 0.325377 Eh
Sum of electronic and zero-point Energies -774.134086 Eh
Sum of electronic and thermal Energies -774.115067 Eh
Sum of electronic and thermal Enthalpies -774.114122 Eh
Sum of electronic and thermal Free Energies -774.179455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2860 3.8886 0.4698 3.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1465 -119.1399 -116.6542 9.1696 1.2677 -1.4143

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