GENERAL INFO

Title: 000138761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 Br 1 O 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: -324.601770124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1909 -3.1618 -0.1041 3.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3930 -59.8657 -59.9492 8.0868 -2.6458 -0.0495

JOB |

Energies

Energy Value Units
SCF Done: -324.601720996 Eh
Zero-point correction 0.180219 Eh
Thermal correction to Energy 0.191087 Eh
Thermal correction to Enthalpy 0.192032 Eh
Thermal correction to Gibbs Free Energy 0.140544 Eh
Sum of electronic and zero-point Energies -324.421502 Eh
Sum of electronic and thermal Energies -324.410634 Eh
Sum of electronic and thermal Enthalpies -324.409689 Eh
Sum of electronic and thermal Free Energies -324.461177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6220 2.8736 -0.7304 3.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4824 -55.7879 -59.9861 4.2708 1.6590 0.4785

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