GENERAL INFO

Title: 000262176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10BrN
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: -568.735852676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0770 -1.2138 0.0095 4.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1535 -94.1632 -93.3080 0.7150 -0.0104 -0.0212

JOB |

Energies

Energy Value Units
SCF Done: -568.735852306 Eh
Zero-point correction 0.188531 Eh
Thermal correction to Energy 0.200604 Eh
Thermal correction to Enthalpy 0.201548 Eh
Thermal correction to Gibbs Free Energy 0.147789 Eh
Sum of electronic and zero-point Energies -568.547322 Eh
Sum of electronic and thermal Energies -568.535248 Eh
Sum of electronic and thermal Enthalpies -568.534304 Eh
Sum of electronic and thermal Free Energies -568.588063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0660 1.2498 -0.0243 4.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5180 -94.2656 -93.3097 2.1262 -0.0370 0.0464

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