GENERAL INFO

Title: 000269125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8BrI
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: -562.377339647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3593 -0.6007 0.0000 0.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1336 -105.1855 -123.2549 9.8730 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -562.377466417 Eh
Zero-point correction 0.170894 Eh
Thermal correction to Energy 0.183797 Eh
Thermal correction to Enthalpy 0.184741 Eh
Thermal correction to Gibbs Free Energy 0.128727 Eh
Sum of electronic and zero-point Energies -562.206572 Eh
Sum of electronic and thermal Energies -562.193669 Eh
Sum of electronic and thermal Enthalpies -562.192725 Eh
Sum of electronic and thermal Free Energies -562.248739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0961 0.6936 0.0000 0.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0454 -98.7264 -123.2586 4.8518 0.0000 -0.0001

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