GENERAL INFO

Title: 000200187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120287
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: -570.154576016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0160 2.0746 -0.5053 2.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2914 -93.4134 -96.2253 4.6632 -1.7173 -1.2289

JOB |

Energies

Energy Value Units
SCF Done: -570.154593870 Eh
Zero-point correction 0.224414 Eh
Thermal correction to Energy 0.239347 Eh
Thermal correction to Enthalpy 0.240292 Eh
Thermal correction to Gibbs Free Energy 0.179114 Eh
Sum of electronic and zero-point Energies -569.930180 Eh
Sum of electronic and thermal Energies -569.915246 Eh
Sum of electronic and thermal Enthalpies -569.914302 Eh
Sum of electronic and thermal Free Energies -569.975480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9169 -2.1260 0.4813 2.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8482 -93.5308 -96.3103 -6.8090 2.0146 -1.1260

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