GENERAL INFO

Title: 000062466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44296
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: -782.708562164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1731 -3.2740 -1.1783 3.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8480 -52.4986 -48.5469 -8.4039 -3.5408 -2.4713

JOB |

Energies

Energy Value Units
SCF Done: -782.708574793 Eh
Zero-point correction 0.096125 Eh
Thermal correction to Energy 0.104210 Eh
Thermal correction to Enthalpy 0.105154 Eh
Thermal correction to Gibbs Free Energy 0.062189 Eh
Sum of electronic and zero-point Energies -782.612449 Eh
Sum of electronic and thermal Energies -782.604365 Eh
Sum of electronic and thermal Enthalpies -782.603421 Eh
Sum of electronic and thermal Free Energies -782.646385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0939 -3.0749 -1.2196 3.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7300 -48.6684 -47.4495 -9.5589 -4.2710 -0.4893

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