GENERAL INFO

Title: 000239078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrO2
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: -741.084643206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4947 0.8963 -1.9341 2.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0307 -94.7866 -117.9778 -6.8232 -5.0187 4.3258

JOB |

Energies

Energy Value Units
SCF Done: -741.084578116 Eh
Zero-point correction 0.215268 Eh
Thermal correction to Energy 0.230954 Eh
Thermal correction to Enthalpy 0.231898 Eh
Thermal correction to Gibbs Free Energy 0.170842 Eh
Sum of electronic and zero-point Energies -740.869310 Eh
Sum of electronic and thermal Energies -740.853624 Eh
Sum of electronic and thermal Enthalpies -740.852680 Eh
Sum of electronic and thermal Free Energies -740.913736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0715 2.0117 -1.6501 2.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1548 -103.8082 -118.0435 1.9324 -4.3349 -1.2981

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