GENERAL INFO

Title: 000033436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -633.566576297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5688 1.2357 0.8742 2.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2968 -41.2093 -36.5044 1.5346 1.1811 -0.9866

JOB |

Energies

Energy Value Units
SCF Done: -633.566567102 Eh
Zero-point correction 0.108511 Eh
Thermal correction to Energy 0.115246 Eh
Thermal correction to Enthalpy 0.116191 Eh
Thermal correction to Gibbs Free Energy 0.078001 Eh
Sum of electronic and zero-point Energies -633.458056 Eh
Sum of electronic and thermal Energies -633.451321 Eh
Sum of electronic and thermal Enthalpies -633.450377 Eh
Sum of electronic and thermal Free Energies -633.488566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6250 1.1805 0.7785 2.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5551 -41.1558 -36.4154 1.1556 0.7186 -0.9173

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