GENERAL INFO

Title: 000221789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H36O2
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: -856.789493813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7391 0.0647 1.5743 2.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0445 -129.1864 -127.6002 2.3523 -4.1846 1.6641

JOB |

Energies

Energy Value Units
SCF Done: -856.789466291 Eh
Zero-point correction 0.507481 Eh
Thermal correction to Energy 0.532203 Eh
Thermal correction to Enthalpy 0.533148 Eh
Thermal correction to Gibbs Free Energy 0.449942 Eh
Sum of electronic and zero-point Energies -856.281985 Eh
Sum of electronic and thermal Energies -856.257263 Eh
Sum of electronic and thermal Enthalpies -856.256319 Eh
Sum of electronic and thermal Free Energies -856.339524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6973 -0.7425 1.4394 2.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9235 -128.5526 -127.0697 5.6860 -2.8570 0.2631

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