GENERAL INFO

Title: 000076903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -846.044597126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0106 0.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5277 -120.3877 -122.1951 -18.1815 -0.0342 0.0345

JOB |

Energies

Energy Value Units
SCF Done: -846.044594334 Eh
Zero-point correction 0.308228 Eh
Thermal correction to Energy 0.326804 Eh
Thermal correction to Enthalpy 0.327749 Eh
Thermal correction to Gibbs Free Energy 0.257290 Eh
Sum of electronic and zero-point Energies -845.736367 Eh
Sum of electronic and thermal Energies -845.717790 Eh
Sum of electronic and thermal Enthalpies -845.716846 Eh
Sum of electronic and thermal Free Energies -845.787305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0106 0.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3228 -120.5925 -122.1955 -17.9541 0.0278 0.0310

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