GENERAL INFO

Title: 000036933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Br 1 N 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -782.255808951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3967 -1.5597 0.4239 4.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8999 -125.7793 -132.0577 -4.8247 0.9064 -0.6487

JOB |

Energies

Energy Value Units
SCF Done: -782.255851577 Eh
Zero-point correction 0.341452 Eh
Thermal correction to Energy 0.360935 Eh
Thermal correction to Enthalpy 0.361879 Eh
Thermal correction to Gibbs Free Energy 0.291146 Eh
Sum of electronic and zero-point Energies -781.914399 Eh
Sum of electronic and thermal Energies -781.894917 Eh
Sum of electronic and thermal Enthalpies -781.893973 Eh
Sum of electronic and thermal Free Energies -781.964706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9920 3.5681 -0.5098 4.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6915 -123.2951 -132.0693 3.7146 -0.7275 -0.8378

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