GENERAL INFO

Title: 000230163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Br2O4
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: -831.548996711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9538 2.0270 -1.6025 3.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4854 -127.0039 -133.3351 -8.0274 -6.0379 -3.7127

JOB |

Energies

Energy Value Units
SCF Done: -831.548967572 Eh
Zero-point correction 0.266680 Eh
Thermal correction to Energy 0.286846 Eh
Thermal correction to Enthalpy 0.287790 Eh
Thermal correction to Gibbs Free Energy 0.213218 Eh
Sum of electronic and zero-point Energies -831.282288 Eh
Sum of electronic and thermal Energies -831.262121 Eh
Sum of electronic and thermal Enthalpies -831.261177 Eh
Sum of electronic and thermal Free Energies -831.335750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9771 2.1640 -1.3630 3.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5613 -122.6891 -133.2992 -4.1237 -8.7754 -3.6409

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