GENERAL INFO

Title: 000285541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4BrF4N
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: -850.045895502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9169 0.5901 -0.0499 2.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2427 -91.8806 -101.1633 -7.2609 0.6155 -0.8447

JOB |

Energies

Energy Value Units
SCF Done: -850.045868644 Eh
Zero-point correction 0.117009 Eh
Thermal correction to Energy 0.129438 Eh
Thermal correction to Enthalpy 0.130382 Eh
Thermal correction to Gibbs Free Energy 0.076905 Eh
Sum of electronic and zero-point Energies -849.928860 Eh
Sum of electronic and thermal Energies -849.916431 Eh
Sum of electronic and thermal Enthalpies -849.915486 Eh
Sum of electronic and thermal Free Energies -849.968964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9751 0.0810 0.0002 2.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0352 -90.0427 -101.2388 5.3241 0.0000 0.0008

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