GENERAL INFO

Title: 000139796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74178
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: -922.899269419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8461 0.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0136 -121.8194 -124.8513 0.0052 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -922.899269418 Eh
Zero-point correction 0.317929 Eh
Thermal correction to Energy 0.333748 Eh
Thermal correction to Enthalpy 0.334692 Eh
Thermal correction to Gibbs Free Energy 0.273738 Eh
Sum of electronic and zero-point Energies -922.581341 Eh
Sum of electronic and thermal Energies -922.565522 Eh
Sum of electronic and thermal Enthalpies -922.564577 Eh
Sum of electronic and thermal Free Energies -922.625531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8461 0.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0136 -121.8194 -124.8476 -0.0096 -0.0001 0.0000

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