GENERAL INFO

Title: 000256326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClFN2O
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: -1092.75865446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0010 -2.0924 0.7009 3.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1570 -83.4156 -90.7314 -8.3919 -1.3345 -3.7718

JOB |

Energies

Energy Value Units
SCF Done: -1092.75865317 Eh
Zero-point correction 0.180545 Eh
Thermal correction to Energy 0.194087 Eh
Thermal correction to Enthalpy 0.195031 Eh
Thermal correction to Gibbs Free Energy 0.137715 Eh
Sum of electronic and zero-point Energies -1092.578108 Eh
Sum of electronic and thermal Energies -1092.564567 Eh
Sum of electronic and thermal Enthalpies -1092.563622 Eh
Sum of electronic and thermal Free Energies -1092.620938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1269 -1.8118 0.9042 3.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6749 -83.3537 -90.0410 -8.6576 -0.2594 -4.1323

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