GENERAL INFO

Title: 000073886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -286.278519151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3488 0.0477 -0.7022 3.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4473 -60.0944 -56.1437 -1.2607 -0.6993 1.0011

JOB |

Energies

Energy Value Units
SCF Done: -286.278530172 Eh
Zero-point correction 0.159119 Eh
Thermal correction to Energy 0.168643 Eh
Thermal correction to Enthalpy 0.169587 Eh
Thermal correction to Gibbs Free Energy 0.122002 Eh
Sum of electronic and zero-point Energies -286.119411 Eh
Sum of electronic and thermal Energies -286.109887 Eh
Sum of electronic and thermal Enthalpies -286.108943 Eh
Sum of electronic and thermal Free Energies -286.156528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3545 0.0150 0.6759 3.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7899 -59.9134 -56.2536 0.9136 0.6387 -1.3620

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