GENERAL INFO

Title: 000156178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Cl 1 N 2 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: -916.506260645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3991 0.5960 2.0222 2.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4193 -75.0487 -64.1740 1.3652 7.6440 1.4166

JOB |

Energies

Energy Value Units
SCF Done: -916.506215366 Eh
Zero-point correction 0.169143 Eh
Thermal correction to Energy 0.181238 Eh
Thermal correction to Enthalpy 0.182182 Eh
Thermal correction to Gibbs Free Energy 0.128150 Eh
Sum of electronic and zero-point Energies -916.337072 Eh
Sum of electronic and thermal Energies -916.324978 Eh
Sum of electronic and thermal Enthalpies -916.324033 Eh
Sum of electronic and thermal Free Energies -916.378065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5014 -0.3743 -2.0018 2.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6632 -75.0387 -63.3121 0.2426 -7.8576 -1.2875

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