GENERAL INFO

Title: 000260690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O2
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: -850.788292442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6895 2.0150 1.5673 4.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6429 -120.1547 -122.5959 -10.9454 -1.6228 -0.8566

JOB |

Energies

Energy Value Units
SCF Done: -850.788281250 Eh
Zero-point correction 0.401412 Eh
Thermal correction to Energy 0.419432 Eh
Thermal correction to Enthalpy 0.420376 Eh
Thermal correction to Gibbs Free Energy 0.357526 Eh
Sum of electronic and zero-point Energies -850.386869 Eh
Sum of electronic and thermal Energies -850.368849 Eh
Sum of electronic and thermal Enthalpies -850.367905 Eh
Sum of electronic and thermal Free Energies -850.430755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6694 1.9622 1.6778 4.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6339 -120.1797 -122.7147 -10.9464 -2.1945 -0.8588

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