GENERAL INFO

Title: 000263224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10BrN
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: -492.666573841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5516 -4.2793 0.0052 4.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8739 -78.9397 -92.3032 3.0057 -0.0108 -0.0192

JOB |

Energies

Energy Value Units
SCF Done: -492.666517717 Eh
Zero-point correction 0.178635 Eh
Thermal correction to Energy 0.190439 Eh
Thermal correction to Enthalpy 0.191383 Eh
Thermal correction to Gibbs Free Energy 0.140459 Eh
Sum of electronic and zero-point Energies -492.487883 Eh
Sum of electronic and thermal Energies -492.476079 Eh
Sum of electronic and thermal Enthalpies -492.475135 Eh
Sum of electronic and thermal Free Energies -492.526059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4789 -0.8069 0.0047 4.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7922 -72.3710 -92.3006 -4.0638 0.0224 -0.0094

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