GENERAL INFO

Title: 000016089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -323.194413926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7311 1.7934 -0.0458 1.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8402 -61.4117 -66.7891 1.9387 1.7482 1.3747

JOB |

Energies

Energy Value Units
SCF Done: -323.194426118 Eh
Zero-point correction 0.144240 Eh
Thermal correction to Energy 0.153055 Eh
Thermal correction to Enthalpy 0.153999 Eh
Thermal correction to Gibbs Free Energy 0.109280 Eh
Sum of electronic and zero-point Energies -323.050186 Eh
Sum of electronic and thermal Energies -323.041372 Eh
Sum of electronic and thermal Enthalpies -323.040427 Eh
Sum of electronic and thermal Free Energies -323.085146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8238 0.6531 0.0303 1.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3853 -56.7624 -66.7651 -1.2548 0.1485 -2.2552

Report data Creative Commons License
This HTML file Creative Commons License