GENERAL INFO

Title: 000027977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1 O 1
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: -512.519311912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9526 -1.0338 0.0001 3.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8882 -72.7496 -90.3083 -8.3287 -0.0009 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -512.519314384 Eh
Zero-point correction 0.165706 Eh
Thermal correction to Energy 0.177142 Eh
Thermal correction to Enthalpy 0.178086 Eh
Thermal correction to Gibbs Free Energy 0.127708 Eh
Sum of electronic and zero-point Energies -512.353608 Eh
Sum of electronic and thermal Energies -512.342172 Eh
Sum of electronic and thermal Enthalpies -512.341228 Eh
Sum of electronic and thermal Free Energies -512.391606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8891 -1.1998 0.0001 3.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9667 -71.8643 -90.3075 -8.7193 -0.0009 0.0009

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