GENERAL INFO

Title: 000214094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26ClNO
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: -1214.19284636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6997 -2.9457 -2.0947 3.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1352 -117.8791 -123.6685 10.0481 5.3393 2.8442

JOB |

Energies

Energy Value Units
SCF Done: -1214.19274280 Eh
Zero-point correction 0.386327 Eh
Thermal correction to Energy 0.408691 Eh
Thermal correction to Enthalpy 0.409635 Eh
Thermal correction to Gibbs Free Energy 0.334163 Eh
Sum of electronic and zero-point Energies -1213.806416 Eh
Sum of electronic and thermal Energies -1213.784052 Eh
Sum of electronic and thermal Enthalpies -1213.783108 Eh
Sum of electronic and thermal Free Energies -1213.858580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9706 2.6646 -0.1696 3.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1378 -110.1212 -123.8636 -3.7351 0.9826 -3.4632

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