GENERAL INFO

Title: 000154249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Br 1
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: -666.926483504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0008 -0.6188 1.9509 3.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7911 -97.1455 -120.8596 3.9331 -12.1204 2.2437

JOB |

Energies

Energy Value Units
SCF Done: -666.926447637 Eh
Zero-point correction 0.221545 Eh
Thermal correction to Energy 0.234957 Eh
Thermal correction to Enthalpy 0.235902 Eh
Thermal correction to Gibbs Free Energy 0.179537 Eh
Sum of electronic and zero-point Energies -666.704903 Eh
Sum of electronic and thermal Energies -666.691490 Eh
Sum of electronic and thermal Enthalpies -666.690546 Eh
Sum of electronic and thermal Free Energies -666.746910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2187 -0.4468 1.6239 3.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6418 -96.6788 -117.8258 2.4483 -10.3032 1.7698

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