GENERAL INFO

Title: 000148872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18
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: -924.146516207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5924 1.0183 -0.0064 1.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5538 -120.5621 -147.3394 -2.9050 0.0535 0.3257

JOB |

Energies

Energy Value Units
SCF Done: -924.146480895 Eh
Zero-point correction 0.341444 Eh
Thermal correction to Energy 0.358473 Eh
Thermal correction to Enthalpy 0.359418 Eh
Thermal correction to Gibbs Free Energy 0.297474 Eh
Sum of electronic and zero-point Energies -923.805036 Eh
Sum of electronic and thermal Energies -923.788007 Eh
Sum of electronic and thermal Enthalpies -923.787063 Eh
Sum of electronic and thermal Free Energies -923.849007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6438 -0.9869 0.0069 1.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3636 -120.9920 -147.3376 2.7178 -0.0793 0.3361

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