GENERAL INFO

Title: 000087741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -699.891739583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9051 -4.6683 0.4626 4.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6174 -95.2089 -96.5601 1.5193 -2.1367 0.7804

JOB |

Energies

Energy Value Units
SCF Done: -699.891715625 Eh
Zero-point correction 0.170210 Eh
Thermal correction to Energy 0.185711 Eh
Thermal correction to Enthalpy 0.186655 Eh
Thermal correction to Gibbs Free Energy 0.124302 Eh
Sum of electronic and zero-point Energies -699.721505 Eh
Sum of electronic and thermal Energies -699.706005 Eh
Sum of electronic and thermal Enthalpies -699.705061 Eh
Sum of electronic and thermal Free Energies -699.767414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5615 4.5053 -0.3029 4.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2302 -89.5760 -96.5611 -1.3502 2.1251 0.6968

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