GENERAL INFO

Title: 000073833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1 O 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: -437.569997870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3730 3.2198 -0.1307 3.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9356 -71.1816 -78.1018 9.9336 0.9127 -2.9766

JOB |

Energies

Energy Value Units
SCF Done: -437.570028565 Eh
Zero-point correction 0.176382 Eh
Thermal correction to Energy 0.187463 Eh
Thermal correction to Enthalpy 0.188407 Eh
Thermal correction to Gibbs Free Energy 0.135490 Eh
Sum of electronic and zero-point Energies -437.393647 Eh
Sum of electronic and thermal Energies -437.382566 Eh
Sum of electronic and thermal Enthalpies -437.381622 Eh
Sum of electronic and thermal Free Energies -437.434538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4312 3.2099 -0.1905 3.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4978 -64.7108 -77.6807 6.0839 2.4377 -1.0993

Report data Creative Commons License
This HTML file Creative Commons License