GENERAL INFO

Title: 000053009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22
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: -926.529272274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1686 0.1924 -0.0250 1.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0087 -126.0814 -149.8059 -0.1487 0.3638 0.1881

JOB |

Energies

Energy Value Units
SCF Done: -926.529272257 Eh
Zero-point correction 0.384503 Eh
Thermal correction to Energy 0.403544 Eh
Thermal correction to Enthalpy 0.404489 Eh
Thermal correction to Gibbs Free Energy 0.338239 Eh
Sum of electronic and zero-point Energies -926.144770 Eh
Sum of electronic and thermal Energies -926.125728 Eh
Sum of electronic and thermal Enthalpies -926.124784 Eh
Sum of electronic and thermal Free Energies -926.191033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1703 -0.1820 -0.0274 1.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4353 -126.1103 -149.7890 -0.0433 -0.4866 -0.5848

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