GENERAL INFO

Title: 000277671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrO3
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: -586.672647538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7981 1.4996 1.7067 3.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8747 -76.9038 -87.6184 -1.2034 -5.1129 1.1225

JOB |

Energies

Energy Value Units
SCF Done: -586.672631722 Eh
Zero-point correction 0.160775 Eh
Thermal correction to Energy 0.173857 Eh
Thermal correction to Enthalpy 0.174801 Eh
Thermal correction to Gibbs Free Energy 0.118400 Eh
Sum of electronic and zero-point Energies -586.511857 Eh
Sum of electronic and thermal Energies -586.498775 Eh
Sum of electronic and thermal Enthalpies -586.497830 Eh
Sum of electronic and thermal Free Energies -586.554231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8590 1.5051 -1.5977 3.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9852 -76.9560 -87.9105 2.4769 -6.6160 -1.3655

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