GENERAL INFO

Title: 000176576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 Br 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: -1413.59721098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3106 1.6820 3.0392 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9335 -149.7818 -165.8632 1.3054 -9.0586 3.1447

JOB |

Energies

Energy Value Units
SCF Done: -1413.59723444 Eh
Zero-point correction 0.247211 Eh
Thermal correction to Energy 0.272021 Eh
Thermal correction to Enthalpy 0.272965 Eh
Thermal correction to Gibbs Free Energy 0.187556 Eh
Sum of electronic and zero-point Energies -1413.350023 Eh
Sum of electronic and thermal Energies -1413.325214 Eh
Sum of electronic and thermal Enthalpies -1413.324269 Eh
Sum of electronic and thermal Free Energies -1413.409679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0157 -2.3130 2.7204 3.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8299 -147.6100 -166.2278 6.8823 8.9788 -4.2052

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