GENERAL INFO

Title: 000038557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Br 1 Cl 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: -1073.35016215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5172 0.0473 2.7217 3.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2283 -113.2167 -121.5522 -6.1629 2.5720 3.2669

JOB |

Energies

Energy Value Units
SCF Done: -1073.35007661 Eh
Zero-point correction 0.318065 Eh
Thermal correction to Energy 0.337489 Eh
Thermal correction to Enthalpy 0.338433 Eh
Thermal correction to Gibbs Free Energy 0.265027 Eh
Sum of electronic and zero-point Energies -1073.032012 Eh
Sum of electronic and thermal Energies -1073.012587 Eh
Sum of electronic and thermal Enthalpies -1073.011643 Eh
Sum of electronic and thermal Free Energies -1073.085049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9738 2.8819 0.6768 3.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7308 -121.4559 -111.3669 -6.6438 2.7849 2.3998

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