GENERAL INFO

Title: 000273375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrF3N5O
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: -1162.57221563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9477 -3.2874 -0.1490 3.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9385 -125.5609 -146.5645 -38.7058 -2.0044 -0.1799

JOB |

Energies

Energy Value Units
SCF Done: -1162.57211845 Eh
Zero-point correction 0.233783 Eh
Thermal correction to Energy 0.255183 Eh
Thermal correction to Enthalpy 0.256128 Eh
Thermal correction to Gibbs Free Energy 0.180050 Eh
Sum of electronic and zero-point Energies -1162.338335 Eh
Sum of electronic and thermal Energies -1162.316935 Eh
Sum of electronic and thermal Enthalpies -1162.315991 Eh
Sum of electronic and thermal Free Energies -1162.392068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4265 3.3971 0.0487 3.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5272 -117.2602 -146.5044 -28.8008 -0.5393 0.1046

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