GENERAL INFO

Title: 000258456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15BrO2
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: -743.430675294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3286 -1.1845 1.4146 2.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1647 -90.6946 -118.7293 8.0787 -1.5921 4.3274

JOB |

Energies

Energy Value Units
SCF Done: -743.430647151 Eh
Zero-point correction 0.258813 Eh
Thermal correction to Energy 0.276247 Eh
Thermal correction to Enthalpy 0.277191 Eh
Thermal correction to Gibbs Free Energy 0.210316 Eh
Sum of electronic and zero-point Energies -743.171835 Eh
Sum of electronic and thermal Energies -743.154400 Eh
Sum of electronic and thermal Enthalpies -743.153456 Eh
Sum of electronic and thermal Free Energies -743.220331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7709 0.5788 0.9004 2.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0222 -94.1598 -113.6490 -6.3303 1.3718 -10.7473

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