GENERAL INFO

Title: 000257822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O
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: -772.099557849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7195 2.5667 -0.8084 3.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5497 -104.2771 -118.6933 18.6936 -0.2674 1.4593

JOB |

Energies

Energy Value Units
SCF Done: -772.099570901 Eh
Zero-point correction 0.326479 Eh
Thermal correction to Energy 0.344819 Eh
Thermal correction to Enthalpy 0.345763 Eh
Thermal correction to Gibbs Free Energy 0.275677 Eh
Sum of electronic and zero-point Energies -771.773092 Eh
Sum of electronic and thermal Energies -771.754752 Eh
Sum of electronic and thermal Enthalpies -771.753808 Eh
Sum of electronic and thermal Free Energies -771.823894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7103 2.5969 0.7399 3.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0973 -104.5858 -118.6193 -18.7654 0.2694 -1.6302

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