GENERAL INFO

Title: 000158053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 16 Cl 1 F 6 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: -2299.57262038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0656 0.5312 1.2758 1.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7372 -205.7701 -226.0397 -2.8427 -1.1525 14.0143

JOB |

Energies

Energy Value Units
SCF Done: -2299.57270610 Eh
Zero-point correction 0.352687 Eh
Thermal correction to Energy 0.385372 Eh
Thermal correction to Enthalpy 0.386316 Eh
Thermal correction to Gibbs Free Energy 0.283200 Eh
Sum of electronic and zero-point Energies -2299.220019 Eh
Sum of electronic and thermal Energies -2299.187334 Eh
Sum of electronic and thermal Enthalpies -2299.186390 Eh
Sum of electronic and thermal Free Energies -2299.289506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9423 -0.4529 -1.3968 1.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9564 -219.1112 -213.4961 -0.2582 8.4204 14.9088

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