GENERAL INFO

Title: 000146887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Br 1 F 3 N 3 O 1
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: -1364.77987982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0940 0.8925 -3.1308 4.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.5277 -182.2103 -174.2747 9.4524 -12.6997 2.5542

JOB |

Energies

Energy Value Units
SCF Done: -1364.77983519 Eh
Zero-point correction 0.406000 Eh
Thermal correction to Energy 0.433738 Eh
Thermal correction to Enthalpy 0.434682 Eh
Thermal correction to Gibbs Free Energy 0.338366 Eh
Sum of electronic and zero-point Energies -1364.373835 Eh
Sum of electronic and thermal Energies -1364.346097 Eh
Sum of electronic and thermal Enthalpies -1364.345153 Eh
Sum of electronic and thermal Free Energies -1364.441469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1183 -0.3008 3.2181 4.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.0555 -180.1162 -178.1651 -9.2083 -17.8541 -5.7163

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