GENERAL INFO

Title: 000042813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 N 1 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: -645.345901424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0137 -0.2205 -3.4778 3.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7517 -99.4627 -103.8761 16.8248 -0.2054 4.3052

JOB |

Energies

Energy Value Units
SCF Done: -645.345875635 Eh
Zero-point correction 0.227932 Eh
Thermal correction to Energy 0.244643 Eh
Thermal correction to Enthalpy 0.245588 Eh
Thermal correction to Gibbs Free Energy 0.181362 Eh
Sum of electronic and zero-point Energies -645.117944 Eh
Sum of electronic and thermal Energies -645.101232 Eh
Sum of electronic and thermal Enthalpies -645.100288 Eh
Sum of electronic and thermal Free Energies -645.164514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5182 1.1440 -3.4054 3.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5940 -82.6728 -105.0310 16.8027 6.1711 -4.0642

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