GENERAL INFO

Title: 000224421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10BrN
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: -644.866837141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0333 0.2671 0.0003 2.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1314 -107.2401 -105.1283 3.1818 -0.0018 0.0187

JOB |

Energies

Energy Value Units
SCF Done: -644.866890260 Eh
Zero-point correction 0.201550 Eh
Thermal correction to Energy 0.214059 Eh
Thermal correction to Enthalpy 0.215003 Eh
Thermal correction to Gibbs Free Energy 0.161155 Eh
Sum of electronic and zero-point Energies -644.665340 Eh
Sum of electronic and thermal Energies -644.652832 Eh
Sum of electronic and thermal Enthalpies -644.651887 Eh
Sum of electronic and thermal Free Energies -644.705735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9912 0.4917 0.0000 2.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9307 -106.8058 -105.1299 4.5970 -0.0076 0.0211

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