GENERAL INFO

Title: 000042058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -514.675868930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7616 0.1200 0.0847 2.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7106 -81.1590 -96.1458 -2.1994 -0.1710 -1.7702

JOB |

Energies

Energy Value Units
SCF Done: -514.675862108 Eh
Zero-point correction 0.195089 Eh
Thermal correction to Energy 0.206739 Eh
Thermal correction to Enthalpy 0.207683 Eh
Thermal correction to Gibbs Free Energy 0.155619 Eh
Sum of electronic and zero-point Energies -514.480773 Eh
Sum of electronic and thermal Energies -514.469123 Eh
Sum of electronic and thermal Enthalpies -514.468179 Eh
Sum of electronic and thermal Free Energies -514.520243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7585 -0.1708 0.0976 2.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3958 -81.1194 -96.1380 -1.9443 0.2908 1.8019

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