GENERAL INFO

Title: 000298326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrO
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: -665.910731223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8957 1.3164 0.1434 2.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4116 -109.8940 -115.0511 -6.4896 -0.2361 0.2976

JOB |

Energies

Energy Value Units
SCF Done: -665.910683215 Eh
Zero-point correction 0.210495 Eh
Thermal correction to Energy 0.225315 Eh
Thermal correction to Enthalpy 0.226259 Eh
Thermal correction to Gibbs Free Energy 0.164108 Eh
Sum of electronic and zero-point Energies -665.700189 Eh
Sum of electronic and thermal Energies -665.685368 Eh
Sum of electronic and thermal Enthalpies -665.684424 Eh
Sum of electronic and thermal Free Energies -665.746575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5979 -1.6701 0.0685 2.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2299 -107.7727 -115.0488 -12.2495 -0.2838 -0.0242

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