GENERAL INFO

Title: 000070704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -209.002116167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1014 -1.1957 0.0585 2.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2652 -47.4648 -45.8428 -3.3060 0.4741 1.1745

JOB |

Energies

Energy Value Units
SCF Done: -209.002107628 Eh
Zero-point correction 0.125574 Eh
Thermal correction to Energy 0.133380 Eh
Thermal correction to Enthalpy 0.134324 Eh
Thermal correction to Gibbs Free Energy 0.091439 Eh
Sum of electronic and zero-point Energies -208.876533 Eh
Sum of electronic and thermal Energies -208.868728 Eh
Sum of electronic and thermal Enthalpies -208.867784 Eh
Sum of electronic and thermal Free Energies -208.910669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1801 1.0371 0.1438 2.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0032 -46.6601 -46.0412 -0.9984 -0.4827 -1.1734

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