GENERAL INFO

Title: 000078317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Br 1 Cl 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: -935.031468335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3016 1.1327 -1.9434 2.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4960 -100.3850 -88.8163 6.7481 -4.1812 2.2448

JOB |

Energies

Energy Value Units
SCF Done: -935.031426975 Eh
Zero-point correction 0.172774 Eh
Thermal correction to Energy 0.185781 Eh
Thermal correction to Enthalpy 0.186726 Eh
Thermal correction to Gibbs Free Energy 0.129424 Eh
Sum of electronic and zero-point Energies -934.858653 Eh
Sum of electronic and thermal Energies -934.845646 Eh
Sum of electronic and thermal Enthalpies -934.844701 Eh
Sum of electronic and thermal Free Energies -934.902003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4390 0.1742 2.2199 2.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3471 -95.9338 -91.3209 -4.5735 -8.1146 -4.5759

Report data Creative Commons License
This HTML file Creative Commons License