GENERAL INFO

Title: 000208328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Br 1 N 2 O 2
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: -775.558197467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4602 -3.1365 2.3316 5.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9576 -121.0135 -112.5191 -9.3668 2.4779 -0.3890

JOB |

Energies

Energy Value Units
SCF Done: -775.558130405 Eh
Zero-point correction 0.236796 Eh
Thermal correction to Energy 0.252895 Eh
Thermal correction to Enthalpy 0.253839 Eh
Thermal correction to Gibbs Free Energy 0.190908 Eh
Sum of electronic and zero-point Energies -775.321335 Eh
Sum of electronic and thermal Energies -775.305236 Eh
Sum of electronic and thermal Enthalpies -775.304292 Eh
Sum of electronic and thermal Free Energies -775.367223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5650 3.9193 -2.3039 5.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4234 -112.1306 -112.8334 12.8132 -0.2919 -0.9575

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