GENERAL INFO

Title: 000135712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 Cl 1 N 2
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: -728.087080809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1292 1.0596 1.4287 2.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8760 -49.9428 -48.7299 5.2480 -4.1129 -2.2073

JOB |

Energies

Energy Value Units
SCF Done: -728.087074773 Eh
Zero-point correction 0.154047 Eh
Thermal correction to Energy 0.163606 Eh
Thermal correction to Enthalpy 0.164550 Eh
Thermal correction to Gibbs Free Energy 0.118390 Eh
Sum of electronic and zero-point Energies -727.933028 Eh
Sum of electronic and thermal Energies -727.923469 Eh
Sum of electronic and thermal Enthalpies -727.922524 Eh
Sum of electronic and thermal Free Energies -727.968684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1106 -1.0442 1.4672 2.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6818 -49.9057 -48.9404 5.6549 3.4561 2.3061

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