GENERAL INFO

Title: 000092395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 1 F 3 N 1 O 7
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: -1954.14544390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2328 0.7293 2.5385 2.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3980 -146.0935 -168.1681 14.5900 6.1585 0.2475

JOB |

Energies

Energy Value Units
SCF Done: -1954.14546761 Eh
Zero-point correction 0.230101 Eh
Thermal correction to Energy 0.255823 Eh
Thermal correction to Enthalpy 0.256767 Eh
Thermal correction to Gibbs Free Energy 0.166803 Eh
Sum of electronic and zero-point Energies -1953.915366 Eh
Sum of electronic and thermal Energies -1953.889645 Eh
Sum of electronic and thermal Enthalpies -1953.888701 Eh
Sum of electronic and thermal Free Energies -1953.978664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2886 0.7518 -2.5041 2.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3262 -144.6502 -167.5742 -11.7493 5.8013 -0.1519

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