GENERAL INFO

Title: 000130801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12
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: -654.128692702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0079 0.3073 -0.0002 1.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0628 -84.9109 -106.0245 -1.6329 0.0016 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -654.128691874 Eh
Zero-point correction 0.230543 Eh
Thermal correction to Energy 0.242409 Eh
Thermal correction to Enthalpy 0.243354 Eh
Thermal correction to Gibbs Free Energy 0.192746 Eh
Sum of electronic and zero-point Energies -653.898149 Eh
Sum of electronic and thermal Energies -653.886282 Eh
Sum of electronic and thermal Enthalpies -653.885338 Eh
Sum of electronic and thermal Free Energies -653.935946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0073 -0.3091 0.0002 1.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1077 -84.9084 -106.0246 1.6302 -0.0016 -0.0010

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