GENERAL INFO

Title: 000221834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Br2O2
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: -681.324775113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8268 -0.4483 0.7171 2.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4810 -121.3949 -125.9349 -2.3626 4.2202 3.4988

JOB |

Energies

Energy Value Units
SCF Done: -681.324823351 Eh
Zero-point correction 0.256296 Eh
Thermal correction to Energy 0.275022 Eh
Thermal correction to Enthalpy 0.275966 Eh
Thermal correction to Gibbs Free Energy 0.206671 Eh
Sum of electronic and zero-point Energies -681.068528 Eh
Sum of electronic and thermal Energies -681.049802 Eh
Sum of electronic and thermal Enthalpies -681.048857 Eh
Sum of electronic and thermal Free Energies -681.118152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8251 -0.0265 -0.8492 2.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3604 -119.4955 -128.0127 0.4035 4.6545 0.0404

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