GENERAL INFO

Title: 000263037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16Br2O4
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: -717.450889689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0409 -4.9188 0.1837 4.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0942 -112.6840 -122.1868 -0.4556 -9.5601 -0.2275

JOB |

Energies

Energy Value Units
SCF Done: -717.450924640 Eh
Zero-point correction 0.248776 Eh
Thermal correction to Energy 0.268814 Eh
Thermal correction to Enthalpy 0.269758 Eh
Thermal correction to Gibbs Free Energy 0.194690 Eh
Sum of electronic and zero-point Energies -717.202149 Eh
Sum of electronic and thermal Energies -717.182111 Eh
Sum of electronic and thermal Enthalpies -717.181167 Eh
Sum of electronic and thermal Free Energies -717.256234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 -0.0365 4.9224 4.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6518 -123.6322 -111.2626 -6.7916 -0.0374 -0.0972

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