GENERAL INFO

Title: 000231161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO
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: -589.819986685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7555 1.4052 0.4952 4.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3718 -81.6626 -107.1923 5.3488 -0.8538 0.5206

JOB |

Energies

Energy Value Units
SCF Done: -589.820028688 Eh
Zero-point correction 0.199794 Eh
Thermal correction to Energy 0.213061 Eh
Thermal correction to Enthalpy 0.214005 Eh
Thermal correction to Gibbs Free Energy 0.157969 Eh
Sum of electronic and zero-point Energies -589.620235 Eh
Sum of electronic and thermal Energies -589.606968 Eh
Sum of electronic and thermal Enthalpies -589.606023 Eh
Sum of electronic and thermal Free Energies -589.662059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4821 -1.6803 -1.1747 4.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2750 -82.4408 -106.7537 -4.1389 3.4157 -3.7551

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