GENERAL INFO

Title: 000238807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Br2O2
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: -450.607440830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6355 1.5828 1.8694 2.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0242 -86.7539 -87.8149 10.9373 -4.5275 2.1077

JOB |

Energies

Energy Value Units
SCF Done: -450.607411460 Eh
Zero-point correction 0.180309 Eh
Thermal correction to Energy 0.194281 Eh
Thermal correction to Enthalpy 0.195225 Eh
Thermal correction to Gibbs Free Energy 0.133428 Eh
Sum of electronic and zero-point Energies -450.427103 Eh
Sum of electronic and thermal Energies -450.413130 Eh
Sum of electronic and thermal Enthalpies -450.412186 Eh
Sum of electronic and thermal Free Energies -450.473983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7490 -1.9946 1.3651 2.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2578 -82.5065 -88.0456 6.3832 9.2048 -1.4071

Report data Creative Commons License
This HTML file Creative Commons License