GENERAL INFO

Title: 000287996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClO
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: -769.992083273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8137 -0.2475 1.9016 3.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3355 -54.9445 -56.3837 1.0358 0.1856 -2.3180

JOB |

Energies

Energy Value Units
SCF Done: -769.992083383 Eh
Zero-point correction 0.156314 Eh
Thermal correction to Energy 0.166707 Eh
Thermal correction to Enthalpy 0.167651 Eh
Thermal correction to Gibbs Free Energy 0.120185 Eh
Sum of electronic and zero-point Energies -769.835769 Eh
Sum of electronic and thermal Energies -769.825377 Eh
Sum of electronic and thermal Enthalpies -769.824433 Eh
Sum of electronic and thermal Free Energies -769.871899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9642 1.3593 0.9783 3.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7891 -53.1629 -58.2710 -0.0561 -1.4215 -0.2487

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