GENERAL INFO

Title: 000084629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54751
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: -633.597703561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7809 1.7698 1.0163 3.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3237 -38.3596 -38.1297 -0.2534 2.5648 -2.0713

JOB |

Energies

Energy Value Units
SCF Done: -633.597692844 Eh
Zero-point correction 0.110389 Eh
Thermal correction to Energy 0.117237 Eh
Thermal correction to Enthalpy 0.118181 Eh
Thermal correction to Gibbs Free Energy 0.079226 Eh
Sum of electronic and zero-point Energies -633.487304 Eh
Sum of electronic and thermal Energies -633.480456 Eh
Sum of electronic and thermal Enthalpies -633.479512 Eh
Sum of electronic and thermal Free Energies -633.518467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8874 1.5472 1.0800 3.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6695 -37.8740 -38.6502 0.5044 2.9160 -2.1833

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