GENERAL INFO

Title: 000269932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192513
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: -848.459195982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9570 -1.4482 -1.1547 2.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1087 -120.3515 -120.2230 8.0989 6.0202 0.4464

JOB |

Energies

Energy Value Units
SCF Done: -848.458886366 Eh
Zero-point correction 0.357447 Eh
Thermal correction to Energy 0.374525 Eh
Thermal correction to Enthalpy 0.375469 Eh
Thermal correction to Gibbs Free Energy 0.311398 Eh
Sum of electronic and zero-point Energies -848.101440 Eh
Sum of electronic and thermal Energies -848.084361 Eh
Sum of electronic and thermal Enthalpies -848.083417 Eh
Sum of electronic and thermal Free Energies -848.147489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0514 -1.7996 -0.0691 2.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1434 -118.5779 -120.7338 -10.5906 -0.4566 -0.2450

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