GENERAL INFO

Title: 000057024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Br 1 F 1 N 1 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: -901.219091653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7520 -1.2865 1.5112 3.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8119 -140.8600 -125.3761 13.7800 0.7012 4.6073

JOB |

Energies

Energy Value Units
SCF Done: -901.219046559 Eh
Zero-point correction 0.317935 Eh
Thermal correction to Energy 0.339223 Eh
Thermal correction to Enthalpy 0.340168 Eh
Thermal correction to Gibbs Free Energy 0.262156 Eh
Sum of electronic and zero-point Energies -900.901111 Eh
Sum of electronic and thermal Energies -900.879823 Eh
Sum of electronic and thermal Enthalpies -900.878879 Eh
Sum of electronic and thermal Free Energies -900.956891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6464 -1.6829 1.2936 3.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3600 -137.4516 -125.4636 13.2215 -3.1069 5.9987

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