GENERAL INFO

Title: 000069592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 1 N 1 O 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: -707.505574627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7098 0.4184 -1.3830 2.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2243 -40.1848 -42.3152 3.2498 -3.1278 -0.4296

JOB |

Energies

Energy Value Units
SCF Done: -707.505585409 Eh
Zero-point correction 0.089648 Eh
Thermal correction to Energy 0.097126 Eh
Thermal correction to Enthalpy 0.098070 Eh
Thermal correction to Gibbs Free Energy 0.056237 Eh
Sum of electronic and zero-point Energies -707.415938 Eh
Sum of electronic and thermal Energies -707.408460 Eh
Sum of electronic and thermal Enthalpies -707.407515 Eh
Sum of electronic and thermal Free Energies -707.449349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7798 0.2364 1.3371 2.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7893 -41.0182 -41.4397 -2.7278 -3.1429 0.5815

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