GENERAL INFO

Title: 000244746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14O2
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: -957.828797204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8492 -5.2666 -0.0001 5.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1615 -141.9455 -122.2136 -11.9364 -0.0044 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -957.828829045 Eh
Zero-point correction 0.282287 Eh
Thermal correction to Energy 0.298450 Eh
Thermal correction to Enthalpy 0.299394 Eh
Thermal correction to Gibbs Free Energy 0.237905 Eh
Sum of electronic and zero-point Energies -957.546542 Eh
Sum of electronic and thermal Energies -957.530379 Eh
Sum of electronic and thermal Enthalpies -957.529435 Eh
Sum of electronic and thermal Free Energies -957.590924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5377 5.3656 -0.0001 5.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9019 -143.1806 -122.2133 -10.3584 0.0044 0.0010

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