GENERAL INFO

Title: 000055449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -758.513737986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8400 -0.5223 0.9324 1.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7599 -116.2763 -109.1516 -3.2291 -0.1841 -1.8415

JOB |

Energies

Energy Value Units
SCF Done: -758.513742099 Eh
Zero-point correction 0.238108 Eh
Thermal correction to Energy 0.255836 Eh
Thermal correction to Enthalpy 0.256780 Eh
Thermal correction to Gibbs Free Energy 0.188039 Eh
Sum of electronic and zero-point Energies -758.275634 Eh
Sum of electronic and thermal Energies -758.257906 Eh
Sum of electronic and thermal Enthalpies -758.256962 Eh
Sum of electronic and thermal Free Energies -758.325703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8360 -0.5589 0.9142 1.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6468 -116.9239 -108.9571 -1.8583 -0.8105 -1.6527

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