GENERAL INFO

Title: 000038545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Br 1 I 1 N 1
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: -546.283779926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6824 3.4257 1.6951 4.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5229 -116.5022 -115.5213 -9.1058 -2.3656 2.7301

JOB |

Energies

Energy Value Units
SCF Done: -546.283744788 Eh
Zero-point correction 0.261696 Eh
Thermal correction to Energy 0.278777 Eh
Thermal correction to Enthalpy 0.279722 Eh
Thermal correction to Gibbs Free Energy 0.211458 Eh
Sum of electronic and zero-point Energies -546.022049 Eh
Sum of electronic and thermal Energies -546.004967 Eh
Sum of electronic and thermal Enthalpies -546.004023 Eh
Sum of electronic and thermal Free Energies -546.072286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3755 3.0300 -1.1095 4.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9311 -108.6020 -116.2805 2.0308 2.0356 -3.5076

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