GENERAL INFO

Title: 000285848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrN
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: -416.509799191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7053 -0.8333 -0.3028 1.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0364 -66.5868 -77.4264 1.7110 -3.8792 0.5391

JOB |

Energies

Energy Value Units
SCF Done: -416.509843376 Eh
Zero-point correction 0.166872 Eh
Thermal correction to Energy 0.176801 Eh
Thermal correction to Enthalpy 0.177746 Eh
Thermal correction to Gibbs Free Energy 0.130372 Eh
Sum of electronic and zero-point Energies -416.342972 Eh
Sum of electronic and thermal Energies -416.333042 Eh
Sum of electronic and thermal Enthalpies -416.332098 Eh
Sum of electronic and thermal Free Energies -416.379472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7473 0.5637 0.5682 1.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0512 -66.2674 -76.6084 0.9932 3.4612 0.6976

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