GENERAL INFO

Title: 000280972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClNO
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: -824.111202420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7760 -0.2086 -1.3679 4.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7918 -61.1590 -60.5256 -0.1971 -0.6644 -3.2111

JOB |

Energies

Energy Value Units
SCF Done: -824.111223285 Eh
Zero-point correction 0.155070 Eh
Thermal correction to Energy 0.164066 Eh
Thermal correction to Enthalpy 0.165010 Eh
Thermal correction to Gibbs Free Energy 0.120384 Eh
Sum of electronic and zero-point Energies -823.956153 Eh
Sum of electronic and thermal Energies -823.947158 Eh
Sum of electronic and thermal Enthalpies -823.946213 Eh
Sum of electronic and thermal Free Energies -823.990839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6832 -0.7392 1.4354 4.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2718 -61.2804 -61.0385 1.6006 -0.0685 3.5468

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