GENERAL INFO

Title: 000292849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O
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: -773.297351303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7966 -1.4665 0.7411 1.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2754 -114.2500 -111.5544 -3.0125 1.1711 5.8303

JOB |

Energies

Energy Value Units
SCF Done: -773.297353402 Eh
Zero-point correction 0.345965 Eh
Thermal correction to Energy 0.365257 Eh
Thermal correction to Enthalpy 0.366201 Eh
Thermal correction to Gibbs Free Energy 0.298497 Eh
Sum of electronic and zero-point Energies -772.951388 Eh
Sum of electronic and thermal Energies -772.932097 Eh
Sum of electronic and thermal Enthalpies -772.931153 Eh
Sum of electronic and thermal Free Energies -772.998857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7688 -1.5269 -0.6417 1.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2129 -115.0177 -110.8016 2.8738 0.9044 -5.5993

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