GENERAL INFO

Title: 000157602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 F 3 N 1 O 5
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: -1844.25967367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4952 -0.0093 -1.2231 2.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1060 -158.3146 -165.5242 -10.7011 -0.9200 5.9797

JOB |

Energies

Energy Value Units
SCF Done: -1844.25969630 Eh
Zero-point correction 0.274412 Eh
Thermal correction to Energy 0.298920 Eh
Thermal correction to Enthalpy 0.299864 Eh
Thermal correction to Gibbs Free Energy 0.212393 Eh
Sum of electronic and zero-point Energies -1843.985285 Eh
Sum of electronic and thermal Energies -1843.960777 Eh
Sum of electronic and thermal Enthalpies -1843.959832 Eh
Sum of electronic and thermal Free Energies -1844.047304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4538 0.3522 -1.2560 2.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8427 -157.6794 -167.2633 -13.6528 0.3760 -4.1705

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