GENERAL INFO

Title: 000247774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13Br
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: -706.139241069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5979 -1.2911 0.0002 2.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5620 -119.3337 -111.1013 -5.9210 0.0018 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -706.139206802 Eh
Zero-point correction 0.246571 Eh
Thermal correction to Energy 0.260627 Eh
Thermal correction to Enthalpy 0.261571 Eh
Thermal correction to Gibbs Free Energy 0.203726 Eh
Sum of electronic and zero-point Energies -705.892635 Eh
Sum of electronic and thermal Energies -705.878580 Eh
Sum of electronic and thermal Enthalpies -705.877636 Eh
Sum of electronic and thermal Free Energies -705.935481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7966 0.9948 0.0002 2.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7585 -116.1969 -111.1002 -5.9014 -0.0030 -0.0068

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