GENERAL INFO

Title: 000162838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 Br 3 F 3 N 3 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: -1301.58400397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1635 1.9869 -0.3519 4.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9955 -191.5727 -170.1072 -3.0075 3.2898 -0.1736

JOB |

Energies

Energy Value Units
SCF Done: -1301.58399640 Eh
Zero-point correction 0.168957 Eh
Thermal correction to Energy 0.193286 Eh
Thermal correction to Enthalpy 0.194230 Eh
Thermal correction to Gibbs Free Energy 0.110327 Eh
Sum of electronic and zero-point Energies -1301.415039 Eh
Sum of electronic and thermal Energies -1301.390711 Eh
Sum of electronic and thermal Enthalpies -1301.389767 Eh
Sum of electronic and thermal Free Energies -1301.473669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6041 2.3109 1.7554 4.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0964 -180.9392 -183.1692 -7.5323 -1.0724 -11.4064

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