GENERAL INFO

Title: 000251997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClFNO
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: -1267.01749358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2899 1.8442 -0.0015 2.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6589 -114.6616 -119.2558 4.8305 -0.0038 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1267.01746576 Eh
Zero-point correction 0.220178 Eh
Thermal correction to Energy 0.235629 Eh
Thermal correction to Enthalpy 0.236574 Eh
Thermal correction to Gibbs Free Energy 0.176753 Eh
Sum of electronic and zero-point Energies -1266.797288 Eh
Sum of electronic and thermal Energies -1266.781836 Eh
Sum of electronic and thermal Enthalpies -1266.780892 Eh
Sum of electronic and thermal Free Energies -1266.840712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3786 1.7284 0.0000 2.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4114 -115.6626 -119.2558 3.9503 -0.0001 -0.0001

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