GENERAL INFO

Title: 000267430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165177
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: -883.872584024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7501 0.0484 -3.0059 3.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0768 -120.8118 -127.8457 0.1756 -2.0265 1.3032

JOB |

Energies

Energy Value Units
SCF Done: -883.872501702 Eh
Zero-point correction 0.301363 Eh
Thermal correction to Energy 0.318480 Eh
Thermal correction to Enthalpy 0.319424 Eh
Thermal correction to Gibbs Free Energy 0.255261 Eh
Sum of electronic and zero-point Energies -883.571139 Eh
Sum of electronic and thermal Energies -883.554021 Eh
Sum of electronic and thermal Enthalpies -883.553077 Eh
Sum of electronic and thermal Free Energies -883.617240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7013 -0.1600 -3.0295 3.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2721 -120.5599 -127.8750 1.4592 2.4437 -0.8340

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