GENERAL INFO

Title: 000193245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -719.307824554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0406 0.2228 -2.3337 2.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7445 -108.4833 -104.5085 -0.6242 7.3168 -2.1956

JOB |

Energies

Energy Value Units
SCF Done: -719.307820148 Eh
Zero-point correction 0.212279 Eh
Thermal correction to Energy 0.228345 Eh
Thermal correction to Enthalpy 0.229289 Eh
Thermal correction to Gibbs Free Energy 0.163449 Eh
Sum of electronic and zero-point Energies -719.095541 Eh
Sum of electronic and thermal Energies -719.079475 Eh
Sum of electronic and thermal Enthalpies -719.078531 Eh
Sum of electronic and thermal Free Energies -719.144371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5848 -0.2028 -2.2615 2.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3437 -100.4663 -105.8618 -9.5239 1.0468 -5.2357

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