GENERAL INFO

Title: 000076114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 O 2
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: -473.444231525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7245 2.0900 -1.6846 4.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3414 -64.7309 -77.2202 -2.9116 2.2055 1.9608

JOB |

Energies

Energy Value Units
SCF Done: -473.444243916 Eh
Zero-point correction 0.150997 Eh
Thermal correction to Energy 0.162505 Eh
Thermal correction to Enthalpy 0.163450 Eh
Thermal correction to Gibbs Free Energy 0.112325 Eh
Sum of electronic and zero-point Energies -473.293247 Eh
Sum of electronic and thermal Energies -473.281738 Eh
Sum of electronic and thermal Enthalpies -473.280794 Eh
Sum of electronic and thermal Free Energies -473.331919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7408 -2.2729 1.3848 4.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7197 -64.3738 -77.5716 4.8958 -3.1883 2.3210

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