GENERAL INFO

Title: 000035702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24220
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: -654.143632824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7236 0.3891 -0.0011 0.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7285 -82.7410 -105.9262 1.6770 -0.1367 0.2049

JOB |

Energies

Energy Value Units
SCF Done: -654.143582918 Eh
Zero-point correction 0.230463 Eh
Thermal correction to Energy 0.242771 Eh
Thermal correction to Enthalpy 0.243715 Eh
Thermal correction to Gibbs Free Energy 0.192181 Eh
Sum of electronic and zero-point Energies -653.913120 Eh
Sum of electronic and thermal Energies -653.900812 Eh
Sum of electronic and thermal Enthalpies -653.899868 Eh
Sum of electronic and thermal Free Energies -653.951402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7440 -0.3487 -0.0001 0.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6022 -82.9546 -105.9281 -1.6763 0.0020 -0.0006

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