GENERAL INFO

Title: 000067581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 1 F 3 N 1 O 3
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: -1538.18430672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8588 -3.6343 -0.6211 4.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1477 -141.6239 -120.8033 -0.4987 -5.0316 -1.6568

JOB |

Energies

Energy Value Units
SCF Done: -1538.18435446 Eh
Zero-point correction 0.175670 Eh
Thermal correction to Energy 0.194018 Eh
Thermal correction to Enthalpy 0.194963 Eh
Thermal correction to Gibbs Free Energy 0.124741 Eh
Sum of electronic and zero-point Energies -1538.008684 Eh
Sum of electronic and thermal Energies -1537.990336 Eh
Sum of electronic and thermal Enthalpies -1537.989392 Eh
Sum of electronic and thermal Free Energies -1538.059613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1700 -3.2783 -0.9868 4.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5304 -141.7409 -121.1704 0.5324 -4.0855 -4.0807

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