GENERAL INFO

Title: 000135856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Br 2 O 4
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: -943.341170986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.1112 0.0015 1.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4891 -162.4266 -156.9248 -0.0019 -6.4452 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -943.341156809 Eh
Zero-point correction 0.239183 Eh
Thermal correction to Energy 0.260518 Eh
Thermal correction to Enthalpy 0.261462 Eh
Thermal correction to Gibbs Free Energy 0.182445 Eh
Sum of electronic and zero-point Energies -943.101974 Eh
Sum of electronic and thermal Energies -943.080639 Eh
Sum of electronic and thermal Enthalpies -943.079695 Eh
Sum of electronic and thermal Free Energies -943.158712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0033 -1.1111 1.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9945 -153.4142 -163.2127 -8.3252 0.0140 -0.0195

Report data Creative Commons License
This HTML file Creative Commons License