GENERAL INFO

Title: 000148587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -742.993904604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4285 -3.4771 1.6397 4.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6496 -120.7111 -127.2988 -7.8478 3.5628 0.0923

JOB |

Energies

Energy Value Units
SCF Done: -742.993890528 Eh
Zero-point correction 0.316621 Eh
Thermal correction to Energy 0.333094 Eh
Thermal correction to Enthalpy 0.334038 Eh
Thermal correction to Gibbs Free Energy 0.271786 Eh
Sum of electronic and zero-point Energies -742.677270 Eh
Sum of electronic and thermal Energies -742.660797 Eh
Sum of electronic and thermal Enthalpies -742.659853 Eh
Sum of electronic and thermal Free Energies -742.722105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4292 2.6316 1.4108 4.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8078 -114.2557 -127.0260 -6.9148 -2.0614 1.1882

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