GENERAL INFO

Title: 000003203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 F 3 N 1 O 2
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: -1502.30099036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6720 4.6823 -1.1207 4.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6575 -145.8111 -133.8050 4.6862 -2.2475 -8.2272

JOB |

Energies

Energy Value Units
SCF Done: -1502.30099089 Eh
Zero-point correction 0.199110 Eh
Thermal correction to Energy 0.218232 Eh
Thermal correction to Enthalpy 0.219177 Eh
Thermal correction to Gibbs Free Energy 0.149498 Eh
Sum of electronic and zero-point Energies -1502.101881 Eh
Sum of electronic and thermal Energies -1502.082759 Eh
Sum of electronic and thermal Enthalpies -1502.081814 Eh
Sum of electronic and thermal Free Energies -1502.151493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0147 4.5397 -1.7389 4.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4126 -149.2701 -131.1090 -6.2017 -5.9627 -5.3809

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