GENERAL INFO

Title: 000285029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrN
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: -606.848369068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1750 -2.1247 -0.0121 2.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6055 -89.1861 -110.5438 -8.9115 0.0122 0.1111

JOB |

Energies

Energy Value Units
SCF Done: -606.848400891 Eh
Zero-point correction 0.197963 Eh
Thermal correction to Energy 0.210610 Eh
Thermal correction to Enthalpy 0.211554 Eh
Thermal correction to Gibbs Free Energy 0.158456 Eh
Sum of electronic and zero-point Energies -606.650438 Eh
Sum of electronic and thermal Energies -606.637791 Eh
Sum of electronic and thermal Enthalpies -606.636847 Eh
Sum of electronic and thermal Free Energies -606.689945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7169 2.3199 -0.0011 2.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7571 -84.0268 -110.5475 -8.3337 0.0029 0.0026

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