GENERAL INFO

Title: 000228685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142184
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: -850.791918533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3429 -0.4450 0.9652 1.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7875 -120.6426 -120.7266 -1.9891 -1.5168 1.0351

JOB |

Energies

Energy Value Units
SCF Done: -850.791862667 Eh
Zero-point correction 0.396088 Eh
Thermal correction to Energy 0.417764 Eh
Thermal correction to Enthalpy 0.418708 Eh
Thermal correction to Gibbs Free Energy 0.342225 Eh
Sum of electronic and zero-point Energies -850.395775 Eh
Sum of electronic and thermal Energies -850.374099 Eh
Sum of electronic and thermal Enthalpies -850.373155 Eh
Sum of electronic and thermal Free Energies -850.449638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1938 1.3016 1.0968 1.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0940 -109.9536 -120.8549 2.2269 0.8827 1.5938

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