GENERAL INFO

Title: 000102754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1
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: -362.452713930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7308 -0.8515 -0.6611 2.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1789 -65.7955 -70.7920 -2.2780 0.7437 -2.8109

JOB |

Energies

Energy Value Units
SCF Done: -362.452734867 Eh
Zero-point correction 0.172649 Eh
Thermal correction to Energy 0.182656 Eh
Thermal correction to Enthalpy 0.183600 Eh
Thermal correction to Gibbs Free Energy 0.135225 Eh
Sum of electronic and zero-point Energies -362.280086 Eh
Sum of electronic and thermal Energies -362.270079 Eh
Sum of electronic and thermal Enthalpies -362.269135 Eh
Sum of electronic and thermal Free Energies -362.317510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8161 0.5444 0.6264 2.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7150 -65.0979 -71.1399 0.2977 -1.4203 -2.4469

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