GENERAL INFO

Title: 000264232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163258
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: -717.469176806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6609 1.1080 0.2883 5.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2073 -113.6951 -124.6840 2.9476 -0.1516 8.9259

JOB |

Energies

Energy Value Units
SCF Done: -717.469132083 Eh
Zero-point correction 0.249146 Eh
Thermal correction to Energy 0.269069 Eh
Thermal correction to Enthalpy 0.270013 Eh
Thermal correction to Gibbs Free Energy 0.195132 Eh
Sum of electronic and zero-point Energies -717.219986 Eh
Sum of electronic and thermal Energies -717.200063 Eh
Sum of electronic and thermal Enthalpies -717.199119 Eh
Sum of electronic and thermal Free Energies -717.274000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7375 -0.1065 -0.6511 5.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7731 -108.2991 -128.2563 -2.2708 -4.4257 -3.2712

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