GENERAL INFO

Title: 000215359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Br2NO
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: -541.314452181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5095 -1.5611 -0.0027 1.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8572 -101.4875 -102.8609 -6.6133 -0.0293 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -541.314479923 Eh
Zero-point correction 0.143662 Eh
Thermal correction to Energy 0.156454 Eh
Thermal correction to Enthalpy 0.157398 Eh
Thermal correction to Gibbs Free Energy 0.102728 Eh
Sum of electronic and zero-point Energies -541.170818 Eh
Sum of electronic and thermal Energies -541.158026 Eh
Sum of electronic and thermal Enthalpies -541.157081 Eh
Sum of electronic and thermal Free Energies -541.211752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7328 -1.4693 0.0000 1.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4719 -101.5562 -102.8625 8.7902 -0.0001 -0.0006

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