GENERAL INFO

Title: 000284148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21Br
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: -444.507934273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3664 1.6675 0.0630 2.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9089 -85.5008 -87.1851 -5.1369 -0.2149 0.0553

JOB |

Energies

Energy Value Units
SCF Done: -444.507934276 Eh
Zero-point correction 0.293323 Eh
Thermal correction to Energy 0.309277 Eh
Thermal correction to Enthalpy 0.310221 Eh
Thermal correction to Gibbs Free Energy 0.246579 Eh
Sum of electronic and zero-point Energies -444.214611 Eh
Sum of electronic and thermal Energies -444.198658 Eh
Sum of electronic and thermal Enthalpies -444.197713 Eh
Sum of electronic and thermal Free Energies -444.261355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4319 -1.5717 -0.0009 2.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1370 -84.8458 -87.1870 -0.9220 0.0048 0.0012

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