GENERAL INFO

Title: 000130549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 Br 1 N 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: -939.189193666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2980 3.7528 0.8772 5.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0221 -156.1377 -152.8536 11.3179 2.4995 2.6256

JOB |

Energies

Energy Value Units
SCF Done: -939.189147806 Eh
Zero-point correction 0.447246 Eh
Thermal correction to Energy 0.473764 Eh
Thermal correction to Enthalpy 0.474709 Eh
Thermal correction to Gibbs Free Energy 0.387500 Eh
Sum of electronic and zero-point Energies -938.741902 Eh
Sum of electronic and thermal Energies -938.715383 Eh
Sum of electronic and thermal Enthalpies -938.714439 Eh
Sum of electronic and thermal Free Energies -938.801648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6678 1.8715 0.6524 5.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6658 -146.6469 -151.9306 7.6904 0.6915 4.7991

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