GENERAL INFO

Title: 000270563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172770
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: -437.374076114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0077 1.6194 0.0003 2.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1103 -70.5833 -84.9764 -3.4869 0.0007 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -437.374080276 Eh
Zero-point correction 0.162368 Eh
Thermal correction to Energy 0.172429 Eh
Thermal correction to Enthalpy 0.173374 Eh
Thermal correction to Gibbs Free Energy 0.126021 Eh
Sum of electronic and zero-point Energies -437.211713 Eh
Sum of electronic and thermal Energies -437.201651 Eh
Sum of electronic and thermal Enthalpies -437.200707 Eh
Sum of electronic and thermal Free Energies -437.248059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4559 0.7892 0.0003 2.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8262 -68.5198 -84.9760 -0.4518 0.0011 0.0003

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