GENERAL INFO

Title: 000158201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -548.828832917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6985 -0.3664 0.1643 2.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0293 -74.2877 -77.5776 -4.8021 0.2819 -0.3430

JOB |

Energies

Energy Value Units
SCF Done: -548.828863788 Eh
Zero-point correction 0.171824 Eh
Thermal correction to Energy 0.184025 Eh
Thermal correction to Enthalpy 0.184969 Eh
Thermal correction to Gibbs Free Energy 0.132168 Eh
Sum of electronic and zero-point Energies -548.657040 Eh
Sum of electronic and thermal Energies -548.644839 Eh
Sum of electronic and thermal Enthalpies -548.643895 Eh
Sum of electronic and thermal Free Energies -548.696696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6877 -0.4658 -0.0723 2.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1962 -74.0505 -77.4488 5.3334 0.8414 0.6889

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