GENERAL INFO

Title: 000147402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 2
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: -958.972944347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9420 -3.9075 -1.0233 4.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9281 -143.8935 -121.8133 -11.7314 0.8872 0.5680

JOB |

Energies

Energy Value Units
SCF Done: -958.972944905 Eh
Zero-point correction 0.303834 Eh
Thermal correction to Energy 0.322695 Eh
Thermal correction to Enthalpy 0.323639 Eh
Thermal correction to Gibbs Free Energy 0.252880 Eh
Sum of electronic and zero-point Energies -958.669111 Eh
Sum of electronic and thermal Energies -958.650250 Eh
Sum of electronic and thermal Enthalpies -958.649306 Eh
Sum of electronic and thermal Free Energies -958.720065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7766 -3.5082 2.2249 4.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7248 -132.4315 -134.9462 -6.6016 7.7182 11.9114

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