GENERAL INFO

Title: 000296975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17Br
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: -404.097948749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1407 -0.0034 0.1384 3.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6124 -77.0409 -77.8218 0.0102 -0.1230 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -404.097927138 Eh
Zero-point correction 0.247364 Eh
Thermal correction to Energy 0.258603 Eh
Thermal correction to Enthalpy 0.259547 Eh
Thermal correction to Gibbs Free Energy 0.210249 Eh
Sum of electronic and zero-point Energies -403.850563 Eh
Sum of electronic and thermal Energies -403.839324 Eh
Sum of electronic and thermal Enthalpies -403.838380 Eh
Sum of electronic and thermal Free Energies -403.887678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1427 0.0000 0.0827 3.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8523 -77.0410 -77.8143 -0.0001 0.2084 -0.0001

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