GENERAL INFO

Title: 000115241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93899
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: -654.069352461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3645 -1.1297 0.0001 3.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3769 -84.2137 -106.3097 3.7169 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -654.069355054 Eh
Zero-point correction 0.228421 Eh
Thermal correction to Energy 0.240680 Eh
Thermal correction to Enthalpy 0.241624 Eh
Thermal correction to Gibbs Free Energy 0.190012 Eh
Sum of electronic and zero-point Energies -653.840934 Eh
Sum of electronic and thermal Energies -653.828675 Eh
Sum of electronic and thermal Enthalpies -653.827731 Eh
Sum of electronic and thermal Free Energies -653.879343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3708 -1.1109 0.0001 3.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4924 -84.2846 -106.3097 3.6245 -0.0002 0.0001

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