GENERAL INFO

Title: 000003535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 2 I 1 N 1 O 2
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: -819.923730356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1289 2.8837 0.1185 5.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1638 -153.8179 -155.2716 -11.5923 0.2660 1.4123

JOB |

Energies

Energy Value Units
SCF Done: -819.923786860 Eh
Zero-point correction 0.211061 Eh
Thermal correction to Energy 0.230542 Eh
Thermal correction to Enthalpy 0.231486 Eh
Thermal correction to Gibbs Free Energy 0.158363 Eh
Sum of electronic and zero-point Energies -819.712726 Eh
Sum of electronic and thermal Energies -819.693245 Eh
Sum of electronic and thermal Enthalpies -819.692301 Eh
Sum of electronic and thermal Free Energies -819.765424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7877 0.7320 3.2387 5.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6268 -154.1608 -148.1293 2.7508 13.7654 4.6480

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