GENERAL INFO

Title: 000009201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8207
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: -654.143160169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4063 -0.5775 0.0000 0.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6651 -83.4357 -106.0142 0.9245 0.0000 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -654.143158477 Eh
Zero-point correction 0.230988 Eh
Thermal correction to Energy 0.242763 Eh
Thermal correction to Enthalpy 0.243707 Eh
Thermal correction to Gibbs Free Energy 0.193216 Eh
Sum of electronic and zero-point Energies -653.912171 Eh
Sum of electronic and thermal Energies -653.900396 Eh
Sum of electronic and thermal Enthalpies -653.899452 Eh
Sum of electronic and thermal Free Energies -653.949942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4071 0.5769 0.0000 0.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6667 -83.4441 -106.0142 -0.9229 0.0000 0.0010

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