GENERAL INFO

Title: 000226815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8ClNO2
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: -821.867316144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0307 0.2574 -1.1633 4.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5167 -56.4856 -56.5236 2.7767 0.0457 -0.3728

JOB |

Energies

Energy Value Units
SCF Done: -821.867291960 Eh
Zero-point correction 0.122335 Eh
Thermal correction to Energy 0.131754 Eh
Thermal correction to Enthalpy 0.132698 Eh
Thermal correction to Gibbs Free Energy 0.086047 Eh
Sum of electronic and zero-point Energies -821.744957 Eh
Sum of electronic and thermal Energies -821.735538 Eh
Sum of electronic and thermal Enthalpies -821.734594 Eh
Sum of electronic and thermal Free Energies -821.781245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0254 -0.0433 -1.2080 4.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3247 -56.7728 -56.4949 3.9427 -0.0389 0.7000

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