GENERAL INFO

Title: 000158414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 14
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: -921.748361561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5062 0.0932 0.0000 0.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6528 -114.5248 -148.5050 -0.4959 -0.0001 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -921.748373988 Eh
Zero-point correction 0.295741 Eh
Thermal correction to Energy 0.311644 Eh
Thermal correction to Enthalpy 0.312589 Eh
Thermal correction to Gibbs Free Energy 0.252982 Eh
Sum of electronic and zero-point Energies -921.452633 Eh
Sum of electronic and thermal Energies -921.436730 Eh
Sum of electronic and thermal Enthalpies -921.435785 Eh
Sum of electronic and thermal Free Energies -921.495392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5071 0.0886 0.0000 0.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6468 -114.5124 -148.5054 -0.4853 -0.0001 0.0009

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