GENERAL INFO

Title: 000153520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 13 F 1
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: -1020.93520806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8072 1.6089 0.0000 2.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2152 -125.1160 -151.7228 -12.2972 0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1020.93521192 Eh
Zero-point correction 0.288200 Eh
Thermal correction to Energy 0.304906 Eh
Thermal correction to Enthalpy 0.305850 Eh
Thermal correction to Gibbs Free Energy 0.244403 Eh
Sum of electronic and zero-point Energies -1020.647012 Eh
Sum of electronic and thermal Energies -1020.630306 Eh
Sum of electronic and thermal Enthalpies -1020.629362 Eh
Sum of electronic and thermal Free Energies -1020.690809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8277 1.5855 0.0000 2.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3460 -124.6984 -151.7227 12.0887 -0.0001 0.0004

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