GENERAL INFO

Title: 000090011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Br 1 N 1 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: -684.587445551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0161 -6.3213 0.3066 6.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0762 -98.3803 -107.6396 -3.2602 0.3283 -0.5649

JOB |

Energies

Energy Value Units
SCF Done: -684.587502530 Eh
Zero-point correction 0.256965 Eh
Thermal correction to Energy 0.273936 Eh
Thermal correction to Enthalpy 0.274880 Eh
Thermal correction to Gibbs Free Energy 0.209541 Eh
Sum of electronic and zero-point Energies -684.330538 Eh
Sum of electronic and thermal Energies -684.313566 Eh
Sum of electronic and thermal Enthalpies -684.312622 Eh
Sum of electronic and thermal Free Energies -684.377961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4197 -6.4890 0.0232 6.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4360 -90.6975 -107.6636 -6.0228 0.1804 -0.0988

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