GENERAL INFO

Title: 000093911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -570.165236235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9677 -0.9247 -1.1360 3.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9487 -90.6625 -89.2749 1.2175 1.5344 3.5695

JOB |

Energies

Energy Value Units
SCF Done: -570.165110046 Eh
Zero-point correction 0.227731 Eh
Thermal correction to Energy 0.241077 Eh
Thermal correction to Enthalpy 0.242021 Eh
Thermal correction to Gibbs Free Energy 0.186568 Eh
Sum of electronic and zero-point Energies -569.937379 Eh
Sum of electronic and thermal Energies -569.924033 Eh
Sum of electronic and thermal Enthalpies -569.923089 Eh
Sum of electronic and thermal Free Energies -569.978542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9266 -1.5451 0.0151 3.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3544 -86.3546 -93.6082 2.7867 0.2230 0.0753

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