GENERAL INFO

Title: 000237135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Br2O4
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: -943.390591251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0002 -0.0014 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3537 -137.4964 -153.5416 -31.6104 -1.6946 2.8469

JOB |

Energies

Energy Value Units
SCF Done: -943.390598699 Eh
Zero-point correction 0.239846 Eh
Thermal correction to Energy 0.260902 Eh
Thermal correction to Enthalpy 0.261846 Eh
Thermal correction to Gibbs Free Energy 0.185279 Eh
Sum of electronic and zero-point Energies -943.150753 Eh
Sum of electronic and thermal Energies -943.129697 Eh
Sum of electronic and thermal Enthalpies -943.128753 Eh
Sum of electronic and thermal Free Energies -943.205319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0012 -0.0006 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3136 -150.1541 -141.9274 -11.9285 -28.7747 6.6782

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