GENERAL INFO

Title: 000226091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClNO4
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: -1049.48355553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4351 2.1190 -0.4975 2.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5056 -81.9220 -80.5000 10.9989 -8.7041 -6.6911

JOB |

Energies

Energy Value Units
SCF Done: -1049.48360505 Eh
Zero-point correction 0.163453 Eh
Thermal correction to Energy 0.177254 Eh
Thermal correction to Enthalpy 0.178198 Eh
Thermal correction to Gibbs Free Energy 0.120607 Eh
Sum of electronic and zero-point Energies -1049.320152 Eh
Sum of electronic and thermal Energies -1049.306351 Eh
Sum of electronic and thermal Enthalpies -1049.305407 Eh
Sum of electronic and thermal Free Energies -1049.362998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2325 2.1573 0.4684 2.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7079 -85.5677 -80.2697 -10.5921 -9.2741 6.0262

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