GENERAL INFO

Title: 000153820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98039
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: -666.925061442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6298 -1.5928 -1.6822 2.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3655 -102.0121 -120.3431 6.8146 7.4789 -5.3093

JOB |

Energies

Energy Value Units
SCF Done: -666.925057889 Eh
Zero-point correction 0.221633 Eh
Thermal correction to Energy 0.234966 Eh
Thermal correction to Enthalpy 0.235910 Eh
Thermal correction to Gibbs Free Energy 0.180329 Eh
Sum of electronic and zero-point Energies -666.703425 Eh
Sum of electronic and thermal Energies -666.690092 Eh
Sum of electronic and thermal Enthalpies -666.689148 Eh
Sum of electronic and thermal Free Energies -666.744729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2708 0.9645 1.3928 2.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4128 -97.0496 -117.7262 -4.6914 -8.3327 -2.6771

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