GENERAL INFO

Title: 000052218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16
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: -922.948795291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9787 -0.4764 -0.0769 1.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4512 -119.4110 -147.4876 2.6727 0.2992 0.3663

JOB |

Energies

Energy Value Units
SCF Done: -922.948796339 Eh
Zero-point correction 0.318695 Eh
Thermal correction to Energy 0.335131 Eh
Thermal correction to Enthalpy 0.336076 Eh
Thermal correction to Gibbs Free Energy 0.275490 Eh
Sum of electronic and zero-point Energies -922.630101 Eh
Sum of electronic and thermal Energies -922.613665 Eh
Sum of electronic and thermal Enthalpies -922.612721 Eh
Sum of electronic and thermal Free Energies -922.673306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9842 -0.4654 0.0748 1.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5071 -119.4863 -147.4909 -2.5702 0.3008 -0.2056

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