GENERAL INFO

Title: 000213380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14BrNO4
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: -871.638984385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2507 0.0119 3.0466 4.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9814 -107.8770 -112.8948 9.7536 12.1260 6.3322

JOB |

Energies

Energy Value Units
SCF Done: -871.638967448 Eh
Zero-point correction 0.247020 Eh
Thermal correction to Energy 0.267107 Eh
Thermal correction to Enthalpy 0.268051 Eh
Thermal correction to Gibbs Free Energy 0.193265 Eh
Sum of electronic and zero-point Energies -871.391948 Eh
Sum of electronic and thermal Energies -871.371860 Eh
Sum of electronic and thermal Enthalpies -871.370916 Eh
Sum of electronic and thermal Free Energies -871.445703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1691 -0.9105 2.9963 4.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7554 -104.2235 -113.3826 4.0824 -13.3416 -8.6476

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