GENERAL INFO

Title: 000250630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155836
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: -1266.96545814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7395 -1.0472 1.3312 1.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0191 -105.8729 -121.3348 1.5191 5.3494 8.7387

JOB |

Energies

Energy Value Units
SCF Done: -1266.96548624 Eh
Zero-point correction 0.218425 Eh
Thermal correction to Energy 0.234912 Eh
Thermal correction to Enthalpy 0.235857 Eh
Thermal correction to Gibbs Free Energy 0.172940 Eh
Sum of electronic and zero-point Energies -1266.747062 Eh
Sum of electronic and thermal Energies -1266.730574 Eh
Sum of electronic and thermal Enthalpies -1266.729630 Eh
Sum of electronic and thermal Free Energies -1266.792547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7970 1.1635 1.1951 1.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4175 -108.0193 -119.6758 1.2665 -4.7198 -10.4853

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