GENERAL INFO

Title: 000264945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8BrNO
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: -452.440067968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3587 0.6886 -2.2710 2.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5137 -74.8205 -77.1574 5.5667 -6.9069 -0.3448

JOB |

Energies

Energy Value Units
SCF Done: -452.440058552 Eh
Zero-point correction 0.142474 Eh
Thermal correction to Energy 0.153228 Eh
Thermal correction to Enthalpy 0.154172 Eh
Thermal correction to Gibbs Free Energy 0.103787 Eh
Sum of electronic and zero-point Energies -452.297584 Eh
Sum of electronic and thermal Energies -452.286831 Eh
Sum of electronic and thermal Enthalpies -452.285887 Eh
Sum of electronic and thermal Free Energies -452.336271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2587 -1.8395 1.5837 2.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4536 -77.6643 -77.6039 -8.1794 2.4780 2.4026

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