GENERAL INFO

Title: 000140387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 F 3 P 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: -1332.59436187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 0.0270 -1.0287 1.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5916 -144.6867 -127.5724 0.0388 -0.2405 -0.3757

JOB |

Energies

Energy Value Units
SCF Done: -1332.59432471 Eh
Zero-point correction 0.243218 Eh
Thermal correction to Energy 0.262255 Eh
Thermal correction to Enthalpy 0.263200 Eh
Thermal correction to Gibbs Free Energy 0.192230 Eh
Sum of electronic and zero-point Energies -1332.351107 Eh
Sum of electronic and thermal Energies -1332.332069 Eh
Sum of electronic and thermal Enthalpies -1332.331125 Eh
Sum of electronic and thermal Free Energies -1332.402095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0084 1.0290 1.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5870 -144.7042 -127.6259 0.0207 0.0169 -0.0352

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