GENERAL INFO

Title: 000117403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10
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: -500.561358129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7320 0.3796 -0.0378 0.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0168 -67.9650 -81.4020 -1.1932 0.4703 -1.4318

JOB |

Energies

Energy Value Units
SCF Done: -500.561361157 Eh
Zero-point correction 0.177824 Eh
Thermal correction to Energy 0.190552 Eh
Thermal correction to Enthalpy 0.191497 Eh
Thermal correction to Gibbs Free Energy 0.136512 Eh
Sum of electronic and zero-point Energies -500.383537 Eh
Sum of electronic and thermal Energies -500.370809 Eh
Sum of electronic and thermal Enthalpies -500.369864 Eh
Sum of electronic and thermal Free Energies -500.424849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7353 0.3754 0.0082 0.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1619 -67.8485 -81.5552 -0.9670 -0.0013 0.0316

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