GENERAL INFO

Title: 000087145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57140
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: -959.058237001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4845 1.2036 -1.5599 2.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5220 -118.6156 -139.9735 -6.8075 6.7839 3.8334

JOB |

Energies

Energy Value Units
SCF Done: -959.058089568 Eh
Zero-point correction 0.305715 Eh
Thermal correction to Energy 0.322714 Eh
Thermal correction to Enthalpy 0.323658 Eh
Thermal correction to Gibbs Free Energy 0.259721 Eh
Sum of electronic and zero-point Energies -958.752374 Eh
Sum of electronic and thermal Energies -958.735376 Eh
Sum of electronic and thermal Enthalpies -958.734432 Eh
Sum of electronic and thermal Free Energies -958.798369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5710 1.0811 1.5647 2.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1876 -117.3860 -140.0605 6.3190 6.8284 -3.2260

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