GENERAL INFO

Title: 000224396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrN
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: -453.402574813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2453 -1.8666 -2.1417 3.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2921 -73.8541 -82.6708 -8.4427 7.7648 1.3551

JOB |

Energies

Energy Value Units
SCF Done: -453.402552799 Eh
Zero-point correction 0.151161 Eh
Thermal correction to Energy 0.160868 Eh
Thermal correction to Enthalpy 0.161813 Eh
Thermal correction to Gibbs Free Energy 0.113798 Eh
Sum of electronic and zero-point Energies -453.251392 Eh
Sum of electronic and thermal Energies -453.241684 Eh
Sum of electronic and thermal Enthalpies -453.240740 Eh
Sum of electronic and thermal Free Energies -453.288755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3896 -1.8824 2.0359 3.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8500 -73.2546 -80.2276 10.2862 4.9191 -0.2658

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