GENERAL INFO

Title: 000235120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Br
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: -630.047488090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8129 -1.7055 -0.6009 2.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1424 -116.4534 -98.2120 -6.1165 0.5426 4.0035

JOB |

Energies

Energy Value Units
SCF Done: -630.047538901 Eh
Zero-point correction 0.239292 Eh
Thermal correction to Energy 0.251999 Eh
Thermal correction to Enthalpy 0.252943 Eh
Thermal correction to Gibbs Free Energy 0.199244 Eh
Sum of electronic and zero-point Energies -629.808247 Eh
Sum of electronic and thermal Energies -629.795540 Eh
Sum of electronic and thermal Enthalpies -629.794596 Eh
Sum of electronic and thermal Free Energies -629.848295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4360 0.5623 0.5527 2.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8627 -107.0418 -98.4779 7.3321 -3.1975 3.7405

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