GENERAL INFO

Title: 000022727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16518
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: -287.544040495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6416 -0.0002 2.3951 2.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3538 -59.2034 -60.3175 -0.0004 4.4844 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -287.544175005 Eh
Zero-point correction 0.184855 Eh
Thermal correction to Energy 0.193463 Eh
Thermal correction to Enthalpy 0.194407 Eh
Thermal correction to Gibbs Free Energy 0.150739 Eh
Sum of electronic and zero-point Energies -287.359320 Eh
Sum of electronic and thermal Energies -287.350712 Eh
Sum of electronic and thermal Enthalpies -287.349768 Eh
Sum of electronic and thermal Free Energies -287.393436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2136 0.0000 1.8800 2.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9195 -59.2009 -57.4952 0.0000 -0.6371 0.0000

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