GENERAL INFO

Title: 000140340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 1 O 4
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: -701.081796510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5622 -0.3770 -0.8282 6.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6148 -93.6327 -99.1125 -10.5951 7.0265 2.3757

JOB |

Energies

Energy Value Units
SCF Done: -701.081809670 Eh
Zero-point correction 0.190732 Eh
Thermal correction to Energy 0.207115 Eh
Thermal correction to Enthalpy 0.208060 Eh
Thermal correction to Gibbs Free Energy 0.144809 Eh
Sum of electronic and zero-point Energies -700.891078 Eh
Sum of electronic and thermal Energies -700.874694 Eh
Sum of electronic and thermal Enthalpies -700.873750 Eh
Sum of electronic and thermal Free Energies -700.937001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3720 -1.7188 0.5825 6.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7189 -102.5125 -97.7168 12.8444 2.7716 -4.6559

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