GENERAL INFO

Title: 000075541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -377.491994720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5879 -2.4094 -1.2511 5.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8744 -63.4173 -62.5590 5.9704 0.6079 -1.0259

JOB |

Energies

Energy Value Units
SCF Done: -377.491939143 Eh
Zero-point correction 0.154668 Eh
Thermal correction to Energy 0.163759 Eh
Thermal correction to Enthalpy 0.164704 Eh
Thermal correction to Gibbs Free Energy 0.119259 Eh
Sum of electronic and zero-point Energies -377.337271 Eh
Sum of electronic and thermal Energies -377.328180 Eh
Sum of electronic and thermal Enthalpies -377.327236 Eh
Sum of electronic and thermal Free Energies -377.372680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6295 -3.7579 1.0592 5.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0451 -68.5254 -62.4385 -3.6565 -0.8122 0.7910

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