GENERAL INFO

Title: 000002448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Br 1 F 1 N 1 O 2
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: -1131.00343490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4600 -1.0081 2.7741 6.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8068 -158.1568 -159.5475 5.3739 -3.5667 -5.4027

JOB |

Energies

Energy Value Units
SCF Done: -1131.00339582 Eh
Zero-point correction 0.391938 Eh
Thermal correction to Energy 0.416550 Eh
Thermal correction to Enthalpy 0.417494 Eh
Thermal correction to Gibbs Free Energy 0.332547 Eh
Sum of electronic and zero-point Energies -1130.611458 Eh
Sum of electronic and thermal Energies -1130.586846 Eh
Sum of electronic and thermal Enthalpies -1130.585902 Eh
Sum of electronic and thermal Free Energies -1130.670849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4726 -2.6714 1.2000 6.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4140 -153.4115 -163.8183 8.9592 -2.3112 0.0333

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