GENERAL INFO

Title: 000193452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -664.953972707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5553 -1.5238 0.0022 6.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2400 -96.5836 -105.8815 -21.3242 -0.0615 0.0703

JOB |

Energies

Energy Value Units
SCF Done: -664.953983016 Eh
Zero-point correction 0.203281 Eh
Thermal correction to Energy 0.217824 Eh
Thermal correction to Enthalpy 0.218768 Eh
Thermal correction to Gibbs Free Energy 0.159448 Eh
Sum of electronic and zero-point Energies -664.750702 Eh
Sum of electronic and thermal Energies -664.736159 Eh
Sum of electronic and thermal Enthalpies -664.735215 Eh
Sum of electronic and thermal Free Energies -664.794535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5389 1.5929 0.0014 6.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1394 -96.9807 -105.8820 19.4051 0.0044 0.0058

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