GENERAL INFO

Title: 000088061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 1 N 1 O 1
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: -824.084242796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9093 -2.1428 -1.3045 5.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2147 -60.2956 -59.6489 5.0710 1.0780 -0.7149

JOB |

Energies

Energy Value Units
SCF Done: -824.084227788 Eh
Zero-point correction 0.154920 Eh
Thermal correction to Energy 0.163874 Eh
Thermal correction to Enthalpy 0.164818 Eh
Thermal correction to Gibbs Free Energy 0.120411 Eh
Sum of electronic and zero-point Energies -823.929307 Eh
Sum of electronic and thermal Energies -823.920354 Eh
Sum of electronic and thermal Enthalpies -823.919410 Eh
Sum of electronic and thermal Free Energies -823.963817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2058 -3.3583 1.1966 5.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8604 -64.0797 -59.5499 -5.6707 0.3108 0.8515

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