GENERAL INFO

Title: 000104270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -327.980344474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7418 1.0078 0.4126 2.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9639 -68.1520 -67.5937 -3.9103 -2.2693 -0.0210

JOB |

Energies

Energy Value Units
SCF Done: -327.980352227 Eh
Zero-point correction 0.232145 Eh
Thermal correction to Energy 0.244615 Eh
Thermal correction to Enthalpy 0.245559 Eh
Thermal correction to Gibbs Free Energy 0.191144 Eh
Sum of electronic and zero-point Energies -327.748207 Eh
Sum of electronic and thermal Energies -327.735737 Eh
Sum of electronic and thermal Enthalpies -327.734793 Eh
Sum of electronic and thermal Free Energies -327.789208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7811 -0.9376 0.3002 2.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6159 -67.7956 -67.4800 -1.8867 1.0834 -0.2002

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