GENERAL INFO

Title: 000042427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -548.374290370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0218 0.5565 0.4661 2.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8200 -76.4042 -86.4284 5.4966 1.5952 -1.2674

JOB |

Energies

Energy Value Units
SCF Done: -548.374266896 Eh
Zero-point correction 0.141371 Eh
Thermal correction to Energy 0.152482 Eh
Thermal correction to Enthalpy 0.153426 Eh
Thermal correction to Gibbs Free Energy 0.102800 Eh
Sum of electronic and zero-point Energies -548.232896 Eh
Sum of electronic and thermal Energies -548.221785 Eh
Sum of electronic and thermal Enthalpies -548.220841 Eh
Sum of electronic and thermal Free Energies -548.271467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0956 -0.2510 0.4015 2.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1591 -75.5751 -86.2886 1.4650 -1.5912 1.3356

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