GENERAL INFO

Title: 000263151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O
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: -885.056092818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9116 -0.8344 -0.7316 1.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3958 -124.3029 -119.9772 -1.2969 0.6399 -0.2938

JOB |

Energies

Energy Value Units
SCF Done: -885.056079081 Eh
Zero-point correction 0.324274 Eh
Thermal correction to Energy 0.341631 Eh
Thermal correction to Enthalpy 0.342575 Eh
Thermal correction to Gibbs Free Energy 0.277844 Eh
Sum of electronic and zero-point Energies -884.731805 Eh
Sum of electronic and thermal Energies -884.714448 Eh
Sum of electronic and thermal Enthalpies -884.713504 Eh
Sum of electronic and thermal Free Energies -884.778235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9268 0.8403 -0.7055 1.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3125 -124.3864 -119.9679 -1.1136 -0.6860 0.0442

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