GENERAL INFO

Title: 000251529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O2
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: -849.589837044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6335 0.9883 -0.4135 1.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8578 -117.0518 -119.7767 1.8042 -5.1934 1.6027

JOB |

Energies

Energy Value Units
SCF Done: -849.589698552 Eh
Zero-point correction 0.370136 Eh
Thermal correction to Energy 0.391515 Eh
Thermal correction to Enthalpy 0.392459 Eh
Thermal correction to Gibbs Free Energy 0.317039 Eh
Sum of electronic and zero-point Energies -849.219563 Eh
Sum of electronic and thermal Energies -849.198184 Eh
Sum of electronic and thermal Enthalpies -849.197240 Eh
Sum of electronic and thermal Free Energies -849.272659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6541 -1.0225 -0.1901 1.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0694 -118.5961 -117.4827 -4.2770 3.6322 1.5778

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