GENERAL INFO

Title: 000097192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 3 F 3 N 1 O 2
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: -2460.41042790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2436 -0.6082 -1.7423 3.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0435 -161.3220 -159.0159 5.0434 26.5287 -0.3062

JOB |

Energies

Energy Value Units
SCF Done: -2460.41041567 Eh
Zero-point correction 0.210574 Eh
Thermal correction to Energy 0.232047 Eh
Thermal correction to Enthalpy 0.232991 Eh
Thermal correction to Gibbs Free Energy 0.156214 Eh
Sum of electronic and zero-point Energies -2460.199842 Eh
Sum of electronic and thermal Energies -2460.178369 Eh
Sum of electronic and thermal Enthalpies -2460.177425 Eh
Sum of electronic and thermal Free Energies -2460.254201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4789 1.3464 0.1095 3.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6815 -152.7766 -161.2137 25.7480 -0.0688 -0.2087

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