GENERAL INFO

Title: 000042821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -645.330237917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5001 0.6183 -3.3854 3.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9679 -101.2524 -99.7712 -9.7730 4.5050 3.0446

JOB |

Energies

Energy Value Units
SCF Done: -645.330278690 Eh
Zero-point correction 0.229029 Eh
Thermal correction to Energy 0.245533 Eh
Thermal correction to Enthalpy 0.246477 Eh
Thermal correction to Gibbs Free Energy 0.182936 Eh
Sum of electronic and zero-point Energies -645.101250 Eh
Sum of electronic and thermal Energies -645.084745 Eh
Sum of electronic and thermal Enthalpies -645.083801 Eh
Sum of electronic and thermal Free Energies -645.147342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7882 -0.5845 -3.2486 3.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2766 -88.8111 -102.5154 -8.6336 -9.0644 -0.4474

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