GENERAL INFO

Title: 000027265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Br 2 O 8
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: -1172.68357928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 -0.0034 -0.0043 0.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0204 -142.8936 -182.9494 -25.8739 -10.3862 14.9355

JOB |

Energies

Energy Value Units
SCF Done: -1172.68336335 Eh
Zero-point correction 0.329074 Eh
Thermal correction to Energy 0.358651 Eh
Thermal correction to Enthalpy 0.359595 Eh
Thermal correction to Gibbs Free Energy 0.260789 Eh
Sum of electronic and zero-point Energies -1172.354290 Eh
Sum of electronic and thermal Energies -1172.324713 Eh
Sum of electronic and thermal Enthalpies -1172.323768 Eh
Sum of electronic and thermal Free Energies -1172.422575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 0.0020 -0.0021 0.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1113 -125.9002 -184.8669 19.1811 3.3190 -3.4125

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