GENERAL INFO

Title: 000156610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95478
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: -921.743828896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7873 0.3211 -0.0001 0.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9674 -114.4641 -148.4699 0.3859 0.0009 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -921.743835544 Eh
Zero-point correction 0.295920 Eh
Thermal correction to Energy 0.311905 Eh
Thermal correction to Enthalpy 0.312849 Eh
Thermal correction to Gibbs Free Energy 0.252959 Eh
Sum of electronic and zero-point Energies -921.447915 Eh
Sum of electronic and thermal Energies -921.431931 Eh
Sum of electronic and thermal Enthalpies -921.430986 Eh
Sum of electronic and thermal Free Energies -921.490877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7864 0.3233 0.0001 0.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9511 -114.4601 -148.4700 -0.3745 0.0009 -0.0010

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