GENERAL INFO

Title: 000263074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8ClN
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: -633.602914199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7345 0.5262 -2.9557 4.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8559 -35.8369 -44.1271 0.7370 -5.0565 0.6374

JOB |

Energies

Energy Value Units
SCF Done: -633.602899784 Eh
Zero-point correction 0.109604 Eh
Thermal correction to Energy 0.116509 Eh
Thermal correction to Enthalpy 0.117453 Eh
Thermal correction to Gibbs Free Energy 0.078652 Eh
Sum of electronic and zero-point Energies -633.493296 Eh
Sum of electronic and thermal Energies -633.486391 Eh
Sum of electronic and thermal Enthalpies -633.485447 Eh
Sum of electronic and thermal Free Energies -633.524247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9673 -0.0015 0.8680 4.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3531 -35.5458 -37.5696 0.0014 3.2649 -0.0031

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