GENERAL INFO

Title: 000219249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrNO
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: -491.706152002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3952 -1.8305 0.0726 2.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3084 -73.9801 -83.3839 17.4699 0.0133 0.1052

JOB |

Energies

Energy Value Units
SCF Done: -491.706162513 Eh
Zero-point correction 0.168994 Eh
Thermal correction to Energy 0.180850 Eh
Thermal correction to Enthalpy 0.181794 Eh
Thermal correction to Gibbs Free Energy 0.128814 Eh
Sum of electronic and zero-point Energies -491.537169 Eh
Sum of electronic and thermal Energies -491.525313 Eh
Sum of electronic and thermal Enthalpies -491.524369 Eh
Sum of electronic and thermal Free Energies -491.577348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8568 -2.1364 0.0713 2.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3316 -66.6605 -83.3830 14.9971 -0.0781 0.1330

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