GENERAL INFO

Title: 000155777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Br 1 N 2 O 3
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: -970.780892398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8209 -1.1338 0.9037 1.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2350 -138.5127 -140.0942 -9.4775 -8.3411 -2.5132

JOB |

Energies

Energy Value Units
SCF Done: -970.780868621 Eh
Zero-point correction 0.367392 Eh
Thermal correction to Energy 0.391898 Eh
Thermal correction to Enthalpy 0.392842 Eh
Thermal correction to Gibbs Free Energy 0.308545 Eh
Sum of electronic and zero-point Energies -970.413477 Eh
Sum of electronic and thermal Energies -970.388971 Eh
Sum of electronic and thermal Enthalpies -970.388027 Eh
Sum of electronic and thermal Free Energies -970.472324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1241 0.7702 -0.9583 1.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6758 -130.9035 -139.5775 9.5679 9.1872 0.5640

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