GENERAL INFO

Title: 000005870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 2
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: -848.443119200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6033 3.9340 0.7345 4.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3075 -114.0783 -119.0501 -1.1320 -0.8862 0.8918

JOB |

Energies

Energy Value Units
SCF Done: -848.443118360 Eh
Zero-point correction 0.356620 Eh
Thermal correction to Energy 0.374072 Eh
Thermal correction to Enthalpy 0.375016 Eh
Thermal correction to Gibbs Free Energy 0.312398 Eh
Sum of electronic and zero-point Energies -848.086498 Eh
Sum of electronic and thermal Energies -848.069047 Eh
Sum of electronic and thermal Enthalpies -848.068103 Eh
Sum of electronic and thermal Free Energies -848.130721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6157 3.9341 0.7062 4.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1330 -114.1666 -119.0826 -0.8583 -0.8447 0.7905

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