GENERAL INFO

Title: 000082459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -672.820519545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5996 1.3507 0.3355 2.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3026 -45.2714 -44.8199 1.2756 0.9757 -2.5236

JOB |

Energies

Energy Value Units
SCF Done: -672.820562230 Eh
Zero-point correction 0.135596 Eh
Thermal correction to Energy 0.143686 Eh
Thermal correction to Enthalpy 0.144630 Eh
Thermal correction to Gibbs Free Energy 0.103694 Eh
Sum of electronic and zero-point Energies -672.684966 Eh
Sum of electronic and thermal Energies -672.676877 Eh
Sum of electronic and thermal Enthalpies -672.675932 Eh
Sum of electronic and thermal Free Energies -672.716868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5728 -0.7713 1.2172 2.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5817 -42.5450 -47.5992 0.1493 -1.2303 0.0469

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