GENERAL INFO

Title: 000268326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClF3NO
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: -1311.91016783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7925 2.3909 -0.0117 2.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6448 -94.1105 -106.2548 6.8183 -0.0592 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -1311.91012244 Eh
Zero-point correction 0.159063 Eh
Thermal correction to Energy 0.173660 Eh
Thermal correction to Enthalpy 0.174604 Eh
Thermal correction to Gibbs Free Energy 0.115806 Eh
Sum of electronic and zero-point Energies -1311.751059 Eh
Sum of electronic and thermal Energies -1311.736462 Eh
Sum of electronic and thermal Enthalpies -1311.735518 Eh
Sum of electronic and thermal Free Energies -1311.794316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1433 -2.7604 -0.0040 2.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0852 -100.3132 -106.2565 13.9390 0.0140 -0.0146

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