GENERAL INFO

Title: 000044261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -959.054346940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2675 0.9144 -0.2975 1.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0554 -125.1721 -135.2815 3.2761 0.8222 -4.9458

JOB |

Energies

Energy Value Units
SCF Done: -959.054434598 Eh
Zero-point correction 0.306785 Eh
Thermal correction to Energy 0.325207 Eh
Thermal correction to Enthalpy 0.326151 Eh
Thermal correction to Gibbs Free Energy 0.259258 Eh
Sum of electronic and zero-point Energies -958.747650 Eh
Sum of electronic and thermal Energies -958.729228 Eh
Sum of electronic and thermal Enthalpies -958.728284 Eh
Sum of electronic and thermal Free Energies -958.795176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2062 0.9985 0.2805 1.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0019 -124.8728 -135.5632 -2.1218 0.9768 4.6945

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