GENERAL INFO

Title: 000181207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -869.853426038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2166 1.8831 -0.4302 1.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6514 -113.6878 -127.6051 0.8059 0.3758 0.4206

JOB |

Energies

Energy Value Units
SCF Done: -869.853407818 Eh
Zero-point correction 0.283978 Eh
Thermal correction to Energy 0.300396 Eh
Thermal correction to Enthalpy 0.301340 Eh
Thermal correction to Gibbs Free Energy 0.240751 Eh
Sum of electronic and zero-point Energies -869.569430 Eh
Sum of electronic and thermal Energies -869.553012 Eh
Sum of electronic and thermal Enthalpies -869.552068 Eh
Sum of electronic and thermal Free Energies -869.612657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1993 -1.9056 -0.3275 1.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6464 -113.7160 -127.4952 0.7103 -0.4476 -1.0981

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