GENERAL INFO

Title: 000009126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8282
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: -921.773785049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0289 -0.0402 0.0001 0.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7584 -115.3120 -148.2684 -0.1965 -0.0016 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -921.773785671 Eh
Zero-point correction 0.297181 Eh
Thermal correction to Energy 0.312939 Eh
Thermal correction to Enthalpy 0.313884 Eh
Thermal correction to Gibbs Free Energy 0.254453 Eh
Sum of electronic and zero-point Energies -921.476605 Eh
Sum of electronic and thermal Energies -921.460846 Eh
Sum of electronic and thermal Enthalpies -921.459902 Eh
Sum of electronic and thermal Free Energies -921.519332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0290 -0.0401 0.0001 0.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7574 -115.3137 -148.2684 -0.1953 -0.0016 0.0001

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