GENERAL INFO

Title: 000260378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11Br
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: -286.335226322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0522 -0.1833 0.4770 3.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9273 -57.6774 -57.3928 1.0418 -0.3698 0.0461

JOB |

Energies

Energy Value Units
SCF Done: -286.335186828 Eh
Zero-point correction 0.164117 Eh
Thermal correction to Energy 0.171226 Eh
Thermal correction to Enthalpy 0.172170 Eh
Thermal correction to Gibbs Free Energy 0.131507 Eh
Sum of electronic and zero-point Energies -286.171070 Eh
Sum of electronic and thermal Energies -286.163961 Eh
Sum of electronic and thermal Enthalpies -286.163017 Eh
Sum of electronic and thermal Free Energies -286.203680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0695 0.0678 -0.3891 3.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5341 -57.6088 -57.3754 -0.5680 -0.2708 0.0035

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