GENERAL INFO

Title: 000253820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5BrO2
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: -509.147816126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1634 0.0000 0.0803 5.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5371 -87.6506 -77.2927 0.0003 -2.5533 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -509.147841472 Eh
Zero-point correction 0.114014 Eh
Thermal correction to Energy 0.123750 Eh
Thermal correction to Enthalpy 0.124695 Eh
Thermal correction to Gibbs Free Energy 0.076745 Eh
Sum of electronic and zero-point Energies -509.033827 Eh
Sum of electronic and thermal Energies -509.024091 Eh
Sum of electronic and thermal Enthalpies -509.023147 Eh
Sum of electronic and thermal Free Energies -509.071097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1082 0.0000 -0.7602 5.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0638 -87.6502 -76.5396 0.0001 3.3175 -0.0001

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