GENERAL INFO

Title: 000275710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9Br
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: -437.376723542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4442 1.2355 0.0003 1.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9270 -71.0088 -84.9780 -4.6376 -0.0005 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -437.376727269 Eh
Zero-point correction 0.162190 Eh
Thermal correction to Energy 0.172275 Eh
Thermal correction to Enthalpy 0.173220 Eh
Thermal correction to Gibbs Free Energy 0.125785 Eh
Sum of electronic and zero-point Energies -437.214537 Eh
Sum of electronic and thermal Energies -437.204452 Eh
Sum of electronic and thermal Enthalpies -437.203508 Eh
Sum of electronic and thermal Free Energies -437.250942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6616 0.9213 0.0003 1.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3534 -69.0163 -84.9790 -2.3038 0.0001 0.0022

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