GENERAL INFO

Title: 000215335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11BrF3NO4
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: -1283.42015150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0112 -9.5303 0.2448 12.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5105 -138.7196 -156.0660 2.3241 -0.1491 -1.4826

JOB |

Energies

Energy Value Units
SCF Done: -1283.42009237 Eh
Zero-point correction 0.243086 Eh
Thermal correction to Energy 0.265979 Eh
Thermal correction to Enthalpy 0.266923 Eh
Thermal correction to Gibbs Free Energy 0.186448 Eh
Sum of electronic and zero-point Energies -1283.177007 Eh
Sum of electronic and thermal Energies -1283.154114 Eh
Sum of electronic and thermal Enthalpies -1283.153169 Eh
Sum of electronic and thermal Free Energies -1283.233645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5456 11.1490 -0.0658 12.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1275 -128.6868 -156.1675 6.0906 -0.7455 0.4401

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