GENERAL INFO

Title: 000297230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189115
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: -286.295376908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6209 2.2124 -0.9411 2.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4099 -60.9026 -60.3398 -0.4081 0.8223 1.7796

JOB |

Energies

Energy Value Units
SCF Done: -286.295372398 Eh
Zero-point correction 0.156241 Eh
Thermal correction to Energy 0.166987 Eh
Thermal correction to Enthalpy 0.167931 Eh
Thermal correction to Gibbs Free Energy 0.118888 Eh
Sum of electronic and zero-point Energies -286.139132 Eh
Sum of electronic and thermal Energies -286.128386 Eh
Sum of electronic and thermal Enthalpies -286.127441 Eh
Sum of electronic and thermal Free Energies -286.176484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4119 0.3424 0.4805 2.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1533 -53.4478 -59.5745 0.5005 -1.0650 -0.6197

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