GENERAL INFO

Title: 000048593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 1 N 2 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: -812.620032734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3812 -0.7926 0.0687 2.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1121 -121.9355 -118.5860 1.3557 3.1578 4.3892

JOB |

Energies

Energy Value Units
SCF Done: -812.620059268 Eh
Zero-point correction 0.234346 Eh
Thermal correction to Energy 0.251483 Eh
Thermal correction to Enthalpy 0.252427 Eh
Thermal correction to Gibbs Free Energy 0.187060 Eh
Sum of electronic and zero-point Energies -812.385713 Eh
Sum of electronic and thermal Energies -812.368576 Eh
Sum of electronic and thermal Enthalpies -812.367632 Eh
Sum of electronic and thermal Free Energies -812.432999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5900 -1.9428 0.0452 2.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9777 -117.1634 -119.2833 -4.3248 -5.5404 1.2917

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