GENERAL INFO

Title: 000211198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O2
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: -848.454417274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0940 0.3941 1.5634 1.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8655 -122.2477 -117.0244 -2.7528 -4.2217 2.9714

JOB |

Energies

Energy Value Units
SCF Done: -848.454396766 Eh
Zero-point correction 0.352380 Eh
Thermal correction to Energy 0.372605 Eh
Thermal correction to Enthalpy 0.373549 Eh
Thermal correction to Gibbs Free Energy 0.299600 Eh
Sum of electronic and zero-point Energies -848.102017 Eh
Sum of electronic and thermal Energies -848.081792 Eh
Sum of electronic and thermal Enthalpies -848.080847 Eh
Sum of electronic and thermal Free Energies -848.154797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1384 0.0407 -1.6084 1.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9462 -123.5307 -115.3718 -0.0612 4.8005 0.7137

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