GENERAL INFO

Title: 000011780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Br 1 N 2 O 1
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: -623.050901189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2401 -5.4447 -1.3020 7.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8310 -99.3735 -97.8546 9.9765 -0.1972 -2.7242

JOB |

Energies

Energy Value Units
SCF Done: -623.050892153 Eh
Zero-point correction 0.197298 Eh
Thermal correction to Energy 0.211479 Eh
Thermal correction to Enthalpy 0.212423 Eh
Thermal correction to Gibbs Free Energy 0.155115 Eh
Sum of electronic and zero-point Energies -622.853594 Eh
Sum of electronic and thermal Energies -622.839414 Eh
Sum of electronic and thermal Enthalpies -622.838469 Eh
Sum of electronic and thermal Free Energies -622.895777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1606 -5.5427 1.1342 7.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7298 -100.3212 -97.6579 -15.2553 0.7968 2.7437

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