GENERAL INFO

Title: 000011750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 1 N 1 O 2
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: -782.616137037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7765 -1.1792 -0.8246 4.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2042 -48.5197 -50.2324 -2.9185 0.0160 0.1026

JOB |

Energies

Energy Value Units
SCF Done: -782.616117054 Eh
Zero-point correction 0.094530 Eh
Thermal correction to Energy 0.102493 Eh
Thermal correction to Enthalpy 0.103437 Eh
Thermal correction to Gibbs Free Energy 0.060792 Eh
Sum of electronic and zero-point Energies -782.521587 Eh
Sum of electronic and thermal Energies -782.513624 Eh
Sum of electronic and thermal Enthalpies -782.512680 Eh
Sum of electronic and thermal Free Energies -782.555325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6513 -1.4454 -0.9548 4.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8249 -47.3756 -50.1957 -3.1802 -0.0155 0.5079

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