GENERAL INFO

Title: 000090718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -479.008739550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9969 0.2039 0.2282 3.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8597 -87.3634 -85.4837 -0.8235 -1.0090 4.9261

JOB |

Energies

Energy Value Units
SCF Done: -479.008722176 Eh
Zero-point correction 0.236531 Eh
Thermal correction to Energy 0.248551 Eh
Thermal correction to Enthalpy 0.249495 Eh
Thermal correction to Gibbs Free Energy 0.196637 Eh
Sum of electronic and zero-point Energies -478.772191 Eh
Sum of electronic and thermal Energies -478.760171 Eh
Sum of electronic and thermal Enthalpies -478.759227 Eh
Sum of electronic and thermal Free Energies -478.812086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0054 0.2025 -0.0541 3.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7507 -82.0441 -90.7109 -0.4030 0.0779 -2.6155

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