GENERAL INFO

Title: 000271528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171980
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: -883.848332402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2432 -0.6377 -0.9913 1.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5047 -122.2330 -118.4655 -0.8272 -2.1666 1.6807

JOB |

Energies

Energy Value Units
SCF Done: -883.848419172 Eh
Zero-point correction 0.300739 Eh
Thermal correction to Energy 0.317742 Eh
Thermal correction to Enthalpy 0.318686 Eh
Thermal correction to Gibbs Free Energy 0.254608 Eh
Sum of electronic and zero-point Energies -883.547680 Eh
Sum of electronic and thermal Energies -883.530677 Eh
Sum of electronic and thermal Enthalpies -883.529733 Eh
Sum of electronic and thermal Free Energies -883.593811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1322 0.6851 0.9811 1.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3113 -122.2697 -118.6093 -0.0448 2.3240 1.4521

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