GENERAL INFO

Title: 000139060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -325.595067999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3656 -0.0003 -0.0003 3.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8827 -63.7925 -63.8029 0.0024 -0.0004 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -325.595046550 Eh
Zero-point correction 0.192737 Eh
Thermal correction to Energy 0.201227 Eh
Thermal correction to Enthalpy 0.202172 Eh
Thermal correction to Gibbs Free Energy 0.158455 Eh
Sum of electronic and zero-point Energies -325.402310 Eh
Sum of electronic and thermal Energies -325.393819 Eh
Sum of electronic and thermal Enthalpies -325.392875 Eh
Sum of electronic and thermal Free Energies -325.436592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3656 0.0004 -0.0003 3.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3352 -63.7928 -63.8027 0.0020 -0.0005 0.0005

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