GENERAL INFO

Title: 000067851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 Cl 1 F 3 N 2 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: -1436.60498135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0574 0.4517 0.0063 1.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6382 -120.4042 -99.0965 0.4363 -0.0095 0.0277

JOB |

Energies

Energy Value Units
SCF Done: -1436.60497210 Eh
Zero-point correction 0.094119 Eh
Thermal correction to Energy 0.108108 Eh
Thermal correction to Enthalpy 0.109053 Eh
Thermal correction to Gibbs Free Energy 0.051528 Eh
Sum of electronic and zero-point Energies -1436.510853 Eh
Sum of electronic and thermal Energies -1436.496864 Eh
Sum of electronic and thermal Enthalpies -1436.495920 Eh
Sum of electronic and thermal Free Energies -1436.553444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9553 -0.6395 0.0070 1.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2892 -120.0985 -99.0960 0.6508 0.0250 -0.0193

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