GENERAL INFO

Title: 000074240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -401.709093437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0313 0.0003 2.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0708 -76.6613 -79.0415 0.0000 0.0010 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -401.709093437 Eh
Zero-point correction 0.198182 Eh
Thermal correction to Energy 0.210540 Eh
Thermal correction to Enthalpy 0.211484 Eh
Thermal correction to Gibbs Free Energy 0.159740 Eh
Sum of electronic and zero-point Energies -401.510911 Eh
Sum of electronic and thermal Energies -401.498553 Eh
Sum of electronic and thermal Enthalpies -401.497609 Eh
Sum of electronic and thermal Free Energies -401.549354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0313 0.0000 0.0002 2.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5904 -67.0708 -79.0415 0.0001 0.0001 -0.0005

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