GENERAL INFO

Title: 000093011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -899.255056703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8221 1.7341 -0.0709 3.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9450 -77.4872 -66.5720 4.7708 1.9822 1.7482

JOB |

Energies

Energy Value Units
SCF Done: -899.255010563 Eh
Zero-point correction 0.154908 Eh
Thermal correction to Energy 0.167195 Eh
Thermal correction to Enthalpy 0.168139 Eh
Thermal correction to Gibbs Free Energy 0.115412 Eh
Sum of electronic and zero-point Energies -899.100103 Eh
Sum of electronic and thermal Energies -899.087816 Eh
Sum of electronic and thermal Enthalpies -899.086872 Eh
Sum of electronic and thermal Free Energies -899.139599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8420 1.2597 -1.1461 3.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5533 -78.4540 -65.8289 -1.1644 4.2691 2.8491

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