GENERAL INFO

Title: 000093575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Br 1 N 1 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: -682.231130865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0418 -0.1061 1.1967 5.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1355 -112.8754 -102.1206 -0.4492 4.1469 -0.4162

JOB |

Energies

Energy Value Units
SCF Done: -682.231121611 Eh
Zero-point correction 0.215547 Eh
Thermal correction to Energy 0.230648 Eh
Thermal correction to Enthalpy 0.231592 Eh
Thermal correction to Gibbs Free Energy 0.169066 Eh
Sum of electronic and zero-point Energies -682.015575 Eh
Sum of electronic and thermal Energies -682.000474 Eh
Sum of electronic and thermal Enthalpies -681.999530 Eh
Sum of electronic and thermal Free Energies -682.062055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0017 -0.0669 -1.3569 5.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6086 -112.8892 -101.9692 0.4549 5.7463 0.2176

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