GENERAL INFO

Title: 000292436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Br
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: -438.441009364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9738 -0.2987 0.0892 2.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7252 -73.4685 -77.6491 2.7893 0.7670 0.1401

JOB |

Energies

Energy Value Units
SCF Done: -438.440967157 Eh
Zero-point correction 0.185395 Eh
Thermal correction to Energy 0.194936 Eh
Thermal correction to Enthalpy 0.195880 Eh
Thermal correction to Gibbs Free Energy 0.149891 Eh
Sum of electronic and zero-point Energies -438.255572 Eh
Sum of electronic and thermal Energies -438.246032 Eh
Sum of electronic and thermal Enthalpies -438.245087 Eh
Sum of electronic and thermal Free Energies -438.291076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9614 -0.4109 -0.0428 2.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0994 -73.3137 -77.6176 -2.4824 0.6551 -0.3354

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