GENERAL INFO

Title: 000278461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Br3NO
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: -594.519516422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5231 1.5881 2.8593 3.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5625 -117.2699 -127.3509 3.0019 3.5851 -0.6103

JOB |

Energies

Energy Value Units
SCF Done: -594.519550252 Eh
Zero-point correction 0.181799 Eh
Thermal correction to Energy 0.199334 Eh
Thermal correction to Enthalpy 0.200278 Eh
Thermal correction to Gibbs Free Energy 0.130415 Eh
Sum of electronic and zero-point Energies -594.337751 Eh
Sum of electronic and thermal Energies -594.320217 Eh
Sum of electronic and thermal Enthalpies -594.319272 Eh
Sum of electronic and thermal Free Energies -594.389135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6189 1.8821 -2.6542 3.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1808 -117.5832 -127.8184 -5.0537 5.2903 2.0019

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