GENERAL INFO

Title: 000050895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -1691.91471205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9646 -1.3723 1.7282 4.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7143 -147.3530 -138.7753 -14.3526 7.1531 3.6844

JOB |

Energies

Energy Value Units
SCF Done: -1691.91474012 Eh
Zero-point correction 0.235197 Eh
Thermal correction to Energy 0.257745 Eh
Thermal correction to Enthalpy 0.258689 Eh
Thermal correction to Gibbs Free Energy 0.177125 Eh
Sum of electronic and zero-point Energies -1691.679543 Eh
Sum of electronic and thermal Energies -1691.656995 Eh
Sum of electronic and thermal Enthalpies -1691.656051 Eh
Sum of electronic and thermal Free Energies -1691.737615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9830 0.4526 -2.1263 4.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4260 -139.6505 -147.2168 5.0940 15.9070 -4.5826

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