GENERAL INFO

Title: 000285908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25Br
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: -637.208030878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -2.5608 0.3231 2.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7071 -116.9141 -118.7080 -0.0124 -0.0001 0.2740

JOB |

Energies

Energy Value Units
SCF Done: -637.207998980 Eh
Zero-point correction 0.367242 Eh
Thermal correction to Energy 0.387423 Eh
Thermal correction to Enthalpy 0.388367 Eh
Thermal correction to Gibbs Free Energy 0.319307 Eh
Sum of electronic and zero-point Energies -636.840757 Eh
Sum of electronic and thermal Energies -636.820576 Eh
Sum of electronic and thermal Enthalpies -636.819632 Eh
Sum of electronic and thermal Free Energies -636.888692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5711 0.0001 0.2294 2.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0058 -106.7078 -118.6697 -0.0003 -0.1218 0.0001

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