GENERAL INFO

Title: 000090815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -820.768192617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5793 6.9223 0.6840 6.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4481 -54.3594 -51.6377 4.5333 0.0227 0.1623

JOB |

Energies

Energy Value Units
SCF Done: -820.768264223 Eh
Zero-point correction 0.103377 Eh
Thermal correction to Energy 0.111170 Eh
Thermal correction to Enthalpy 0.112115 Eh
Thermal correction to Gibbs Free Energy 0.068781 Eh
Sum of electronic and zero-point Energies -820.664888 Eh
Sum of electronic and thermal Energies -820.657094 Eh
Sum of electronic and thermal Enthalpies -820.656150 Eh
Sum of electronic and thermal Free Energies -820.699483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2166 6.9555 -0.5439 6.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1429 -55.0060 -51.6693 -8.1335 0.1441 -0.1125

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