GENERAL INFO

Title: 000148413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80247
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: -922.976203744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2122 -116.5791 -147.2712 2.2927 -0.2329 0.1540

JOB |

Energies

Energy Value Units
SCF Done: -922.976182755 Eh
Zero-point correction 0.318197 Eh
Thermal correction to Energy 0.335346 Eh
Thermal correction to Enthalpy 0.336290 Eh
Thermal correction to Gibbs Free Energy 0.274190 Eh
Sum of electronic and zero-point Energies -922.657986 Eh
Sum of electronic and thermal Energies -922.640837 Eh
Sum of electronic and thermal Enthalpies -922.639893 Eh
Sum of electronic and thermal Free Energies -922.701993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8929 -116.9003 -147.2708 -2.4487 0.0035 -0.0068

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