GENERAL INFO

Title: 000228270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Br
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: -476.630659786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8202 0.4493 -0.0458 2.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6759 -77.3731 -90.5389 -2.9493 -3.2197 -2.0167

JOB |

Energies

Energy Value Units
SCF Done: -476.630671937 Eh
Zero-point correction 0.191363 Eh
Thermal correction to Energy 0.202582 Eh
Thermal correction to Enthalpy 0.203527 Eh
Thermal correction to Gibbs Free Energy 0.151736 Eh
Sum of electronic and zero-point Energies -476.439309 Eh
Sum of electronic and thermal Energies -476.428090 Eh
Sum of electronic and thermal Enthalpies -476.427145 Eh
Sum of electronic and thermal Free Energies -476.478935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8342 0.3149 -0.1533 2.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3618 -76.9934 -90.3941 -1.2895 -3.0883 -1.3630

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