GENERAL INFO

Title: 000042754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Br 1 N 1 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: -568.981814964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6864 -5.2105 0.3987 5.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6107 -87.1129 -96.8348 4.8690 -0.5481 -0.6847

JOB |

Energies

Energy Value Units
SCF Done: -568.981750127 Eh
Zero-point correction 0.203341 Eh
Thermal correction to Energy 0.216792 Eh
Thermal correction to Enthalpy 0.217736 Eh
Thermal correction to Gibbs Free Energy 0.160696 Eh
Sum of electronic and zero-point Energies -568.778409 Eh
Sum of electronic and thermal Energies -568.764958 Eh
Sum of electronic and thermal Enthalpies -568.764014 Eh
Sum of electronic and thermal Free Energies -568.821054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3066 4.9831 -0.0016 5.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9413 -85.1704 -96.8852 -9.9355 0.0143 0.0331

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