GENERAL INFO

Title: 000101461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Br 1 N 1 O 4
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: -834.835816292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8394 3.7086 1.1593 3.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9618 -118.4780 -116.1139 3.0701 9.0277 2.1851

JOB |

Energies

Energy Value Units
SCF Done: -834.835891387 Eh
Zero-point correction 0.265041 Eh
Thermal correction to Energy 0.285095 Eh
Thermal correction to Enthalpy 0.286039 Eh
Thermal correction to Gibbs Free Energy 0.213112 Eh
Sum of electronic and zero-point Energies -834.570850 Eh
Sum of electronic and thermal Energies -834.550797 Eh
Sum of electronic and thermal Enthalpies -834.549853 Eh
Sum of electronic and thermal Free Energies -834.622780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3008 3.8186 1.0610 3.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0465 -118.2055 -117.2136 9.8202 8.7722 2.7293

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