GENERAL INFO

Title: 000053521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -698.268205198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5606 -2.0149 -0.7968 2.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5521 -116.5625 -101.8722 5.1279 6.5902 6.5905

JOB |

Energies

Energy Value Units
SCF Done: -698.268224808 Eh
Zero-point correction 0.203426 Eh
Thermal correction to Energy 0.218490 Eh
Thermal correction to Enthalpy 0.219434 Eh
Thermal correction to Gibbs Free Energy 0.158156 Eh
Sum of electronic and zero-point Energies -698.064799 Eh
Sum of electronic and thermal Energies -698.049735 Eh
Sum of electronic and thermal Enthalpies -698.048791 Eh
Sum of electronic and thermal Free Energies -698.110069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0028 2.3831 0.6668 2.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8383 -110.5028 -102.6230 -6.2580 -3.6288 9.6525

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