GENERAL INFO

Title: 000142646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76219
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: -922.835624114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9659 -151.4948 -123.1947 -0.0014 -0.0001 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -922.835624113 Eh
Zero-point correction 0.314364 Eh
Thermal correction to Energy 0.331161 Eh
Thermal correction to Enthalpy 0.332106 Eh
Thermal correction to Gibbs Free Energy 0.272052 Eh
Sum of electronic and zero-point Energies -922.521260 Eh
Sum of electronic and thermal Energies -922.504463 Eh
Sum of electronic and thermal Enthalpies -922.503518 Eh
Sum of electronic and thermal Free Energies -922.563572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9659 -151.4947 -123.1947 0.0007 0.0001 0.0045

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