GENERAL INFO

Title: 000137058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 1
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: -883.795987965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2845 -1.0127 0.9562 1.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6733 -112.4265 -127.0732 -0.7946 0.4929 -1.6393

JOB |

Energies

Energy Value Units
SCF Done: -883.795963441 Eh
Zero-point correction 0.298197 Eh
Thermal correction to Energy 0.316939 Eh
Thermal correction to Enthalpy 0.317883 Eh
Thermal correction to Gibbs Free Energy 0.246874 Eh
Sum of electronic and zero-point Energies -883.497767 Eh
Sum of electronic and thermal Energies -883.479024 Eh
Sum of electronic and thermal Enthalpies -883.478080 Eh
Sum of electronic and thermal Free Energies -883.549089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1673 -1.2529 -0.8106 1.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4680 -112.4637 -127.2272 0.7798 0.2341 -0.4908

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