GENERAL INFO

Title: 000180143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 F 3 N 1 O 4
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: -1693.13452649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2579 1.2096 -2.6144 7.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9731 -146.4051 -141.4955 3.1511 -8.6287 3.6402

JOB |

Energies

Energy Value Units
SCF Done: -1693.13445657 Eh
Zero-point correction 0.260545 Eh
Thermal correction to Energy 0.282998 Eh
Thermal correction to Enthalpy 0.283942 Eh
Thermal correction to Gibbs Free Energy 0.205664 Eh
Sum of electronic and zero-point Energies -1692.873911 Eh
Sum of electronic and thermal Energies -1692.851459 Eh
Sum of electronic and thermal Enthalpies -1692.850514 Eh
Sum of electronic and thermal Free Energies -1692.928792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3823 -2.3701 0.9295 7.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9739 -147.2375 -140.2946 -9.0199 2.3933 -2.9739

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