GENERAL INFO

Title: 000156888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: -1805.04430430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4126 -0.1794 -2.7944 2.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1358 -140.2098 -160.3272 -7.2611 1.1687 -3.2974

JOB |

Energies

Energy Value Units
SCF Done: -1805.04431188 Eh
Zero-point correction 0.244349 Eh
Thermal correction to Energy 0.267913 Eh
Thermal correction to Enthalpy 0.268857 Eh
Thermal correction to Gibbs Free Energy 0.186995 Eh
Sum of electronic and zero-point Energies -1804.799963 Eh
Sum of electronic and thermal Energies -1804.776399 Eh
Sum of electronic and thermal Enthalpies -1804.775455 Eh
Sum of electronic and thermal Free Energies -1804.857317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2892 0.1093 -2.8132 2.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2562 -144.8004 -160.2742 -17.3706 3.0753 -1.0856

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