GENERAL INFO

Title: 000236377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrNO
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: -530.951316771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4326 -0.8354 2.7791 4.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6876 -80.6023 -93.1112 -3.8600 -0.3275 -3.4150

JOB |

Energies

Energy Value Units
SCF Done: -530.951323475 Eh
Zero-point correction 0.199547 Eh
Thermal correction to Energy 0.211781 Eh
Thermal correction to Enthalpy 0.212725 Eh
Thermal correction to Gibbs Free Energy 0.157192 Eh
Sum of electronic and zero-point Energies -530.751776 Eh
Sum of electronic and thermal Energies -530.739542 Eh
Sum of electronic and thermal Enthalpies -530.738598 Eh
Sum of electronic and thermal Free Energies -530.794131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4625 -0.5306 -2.8169 4.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1409 -84.5866 -89.1690 2.9898 3.3156 -7.2668

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