GENERAL INFO

Title: 000297478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrNO
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: -529.726970710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2146 -3.2774 2.5781 4.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3692 -88.9219 -89.5291 0.6331 5.9556 2.5613

JOB |

Energies

Energy Value Units
SCF Done: -529.726964999 Eh
Zero-point correction 0.175785 Eh
Thermal correction to Energy 0.188242 Eh
Thermal correction to Enthalpy 0.189186 Eh
Thermal correction to Gibbs Free Energy 0.133792 Eh
Sum of electronic and zero-point Energies -529.551180 Eh
Sum of electronic and thermal Energies -529.538723 Eh
Sum of electronic and thermal Enthalpies -529.537779 Eh
Sum of electronic and thermal Free Energies -529.593173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3955 -1.1437 3.9963 4.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6681 -85.7501 -86.3214 6.8398 4.8456 2.8651

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