GENERAL INFO

Title: 000164515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1499.25198422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3030 2.4971 -0.2211 3.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8462 -110.8890 -119.4095 -17.2096 0.3768 11.1687

JOB |

Energies

Energy Value Units
SCF Done: -1499.25193795 Eh
Zero-point correction 0.161578 Eh
Thermal correction to Energy 0.180242 Eh
Thermal correction to Enthalpy 0.181186 Eh
Thermal correction to Gibbs Free Energy 0.109501 Eh
Sum of electronic and zero-point Energies -1499.090360 Eh
Sum of electronic and thermal Energies -1499.071696 Eh
Sum of electronic and thermal Enthalpies -1499.070752 Eh
Sum of electronic and thermal Free Energies -1499.142437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2080 2.5907 -0.0415 3.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0820 -110.7704 -118.0478 -16.2609 0.0155 11.6131

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