GENERAL INFO

Title: 000256086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155893
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: -883.871914438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8822 0.3619 3.4172 3.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4995 -118.6979 -130.5299 -0.9829 -10.0432 -6.2474

JOB |

Energies

Energy Value Units
SCF Done: -883.871853214 Eh
Zero-point correction 0.301195 Eh
Thermal correction to Energy 0.318332 Eh
Thermal correction to Enthalpy 0.319276 Eh
Thermal correction to Gibbs Free Energy 0.255048 Eh
Sum of electronic and zero-point Energies -883.570659 Eh
Sum of electronic and thermal Energies -883.553521 Eh
Sum of electronic and thermal Enthalpies -883.552577 Eh
Sum of electronic and thermal Free Energies -883.616805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8292 0.5240 -3.4250 3.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2477 -118.6964 -130.7338 1.2566 -9.2119 7.2166

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