GENERAL INFO

Title: 000146904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 N 1 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: -720.415596414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2692 -0.2280 -1.0230 2.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1167 -90.7561 -103.6076 -18.9275 -5.7435 7.4622

JOB |

Energies

Energy Value Units
SCF Done: -720.415596578 Eh
Zero-point correction 0.231667 Eh
Thermal correction to Energy 0.249348 Eh
Thermal correction to Enthalpy 0.250292 Eh
Thermal correction to Gibbs Free Energy 0.182942 Eh
Sum of electronic and zero-point Energies -720.183930 Eh
Sum of electronic and thermal Energies -720.166249 Eh
Sum of electronic and thermal Enthalpies -720.165305 Eh
Sum of electronic and thermal Free Energies -720.232655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1485 -0.9692 0.8316 2.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6485 -79.9416 -105.7602 14.5657 -2.2885 -4.7813

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