GENERAL INFO

Title: 000151608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99309
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): PBEPBE Hirshfeld nosymm
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: -570.207852963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0475 -0.6134 0.5596 1.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8798 -91.3507 -99.1574 -3.7624 1.4815 9.4324

JOB |

Energies

Energy Value Units
SCF Done: -570.207827328 Eh
Zero-point correction 0.226085 Eh
Thermal correction to Energy 0.239807 Eh
Thermal correction to Enthalpy 0.240751 Eh
Thermal correction to Gibbs Free Energy 0.183455 Eh
Sum of electronic and zero-point Energies -569.981743 Eh
Sum of electronic and thermal Energies -569.968021 Eh
Sum of electronic and thermal Enthalpies -569.967076 Eh
Sum of electronic and thermal Free Energies -570.024372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9088 -0.9556 -0.2176 1.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9828 -104.7047 -84.9360 -6.7801 -2.1153 0.9950

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