GENERAL INFO

Title: 000016932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12072
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: -654.165951391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4968 -0.3269 0.0000 0.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0982 -84.5164 -105.8610 1.0394 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -654.166057769 Eh
Zero-point correction 0.231562 Eh
Thermal correction to Energy 0.243398 Eh
Thermal correction to Enthalpy 0.244342 Eh
Thermal correction to Gibbs Free Energy 0.194358 Eh
Sum of electronic and zero-point Energies -653.934496 Eh
Sum of electronic and thermal Energies -653.922660 Eh
Sum of electronic and thermal Enthalpies -653.921716 Eh
Sum of electronic and thermal Free Energies -653.971700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5107 -0.3052 0.0000 0.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0639 -84.6152 -105.8625 0.9457 -0.0001 0.0000

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