GENERAL INFO

Title: 000161076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -821.964200267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4934 1.6897 1.3923 2.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9274 -53.8851 -55.6772 -4.7738 3.3458 1.8425

JOB |

Energies

Energy Value Units
SCF Done: -821.964235550 Eh
Zero-point correction 0.123588 Eh
Thermal correction to Energy 0.133101 Eh
Thermal correction to Enthalpy 0.134045 Eh
Thermal correction to Gibbs Free Energy 0.088452 Eh
Sum of electronic and zero-point Energies -821.840647 Eh
Sum of electronic and thermal Energies -821.831135 Eh
Sum of electronic and thermal Enthalpies -821.830191 Eh
Sum of electronic and thermal Free Energies -821.875783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0408 1.2932 -1.0899 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5901 -51.4356 -56.9419 3.6185 3.5033 -1.9512

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