GENERAL INFO

Title: 000137636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -287.540162883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5880 -1.1078 0.6211 2.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3298 -58.7821 -59.4907 2.0326 -1.5924 -0.3572

JOB |

Energies

Energy Value Units
SCF Done: -287.540103198 Eh
Zero-point correction 0.185645 Eh
Thermal correction to Energy 0.194120 Eh
Thermal correction to Enthalpy 0.195065 Eh
Thermal correction to Gibbs Free Energy 0.151166 Eh
Sum of electronic and zero-point Energies -287.354458 Eh
Sum of electronic and thermal Energies -287.345983 Eh
Sum of electronic and thermal Enthalpies -287.345039 Eh
Sum of electronic and thermal Free Energies -287.388938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6762 0.9810 0.4322 2.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0573 -58.4889 -59.3133 0.2552 0.2404 0.5848

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