GENERAL INFO

Title: 000268512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O
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: -883.879721079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9343 -2.7624 -2.4663 3.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2070 -119.9679 -133.7541 -8.0284 -0.7826 -2.0539

JOB |

Energies

Energy Value Units
SCF Done: -883.879770151 Eh
Zero-point correction 0.302285 Eh
Thermal correction to Energy 0.319144 Eh
Thermal correction to Enthalpy 0.320088 Eh
Thermal correction to Gibbs Free Energy 0.256800 Eh
Sum of electronic and zero-point Energies -883.577486 Eh
Sum of electronic and thermal Energies -883.560626 Eh
Sum of electronic and thermal Enthalpies -883.559682 Eh
Sum of electronic and thermal Free Energies -883.622970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8926 3.1736 1.9292 3.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6457 -121.4622 -132.8770 7.6088 -0.0062 -4.1743

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