GENERAL INFO

Title: 000023465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Br 1 N 2 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: -932.476140238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9371 -0.3882 -1.9601 2.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4261 -128.7975 -148.7994 6.7101 2.1608 1.5207

JOB |

Energies

Energy Value Units
SCF Done: -932.475999090 Eh
Zero-point correction 0.344932 Eh
Thermal correction to Energy 0.368302 Eh
Thermal correction to Enthalpy 0.369246 Eh
Thermal correction to Gibbs Free Energy 0.287368 Eh
Sum of electronic and zero-point Energies -932.131067 Eh
Sum of electronic and thermal Energies -932.107697 Eh
Sum of electronic and thermal Enthalpies -932.106753 Eh
Sum of electronic and thermal Free Energies -932.188631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1286 0.9634 1.6336 2.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1180 -127.9024 -146.2940 -8.5750 -0.6331 -4.9753

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