GENERAL INFO

Title: 000267845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrIN
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: -579.610166314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5947 2.4895 0.0027 4.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4660 -101.4709 -123.6331 -8.9370 -0.0147 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -579.610103956 Eh
Zero-point correction 0.180670 Eh
Thermal correction to Energy 0.194565 Eh
Thermal correction to Enthalpy 0.195509 Eh
Thermal correction to Gibbs Free Energy 0.137711 Eh
Sum of electronic and zero-point Energies -579.429434 Eh
Sum of electronic and thermal Energies -579.415539 Eh
Sum of electronic and thermal Enthalpies -579.414595 Eh
Sum of electronic and thermal Free Energies -579.472393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1320 3.0510 0.0027 4.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4083 -95.9356 -123.6329 -6.5200 -0.0129 0.0080

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