GENERAL INFO

Title: 000296602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21ClNOP
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: -1552.43602290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1961 -2.4933 5.1911 5.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0795 -137.8202 -138.4514 -8.1749 11.5764 4.8485

JOB |

Energies

Energy Value Units
SCF Done: -1552.43584706 Eh
Zero-point correction 0.339805 Eh
Thermal correction to Energy 0.357075 Eh
Thermal correction to Enthalpy 0.358019 Eh
Thermal correction to Gibbs Free Energy 0.294139 Eh
Sum of electronic and zero-point Energies -1552.096042 Eh
Sum of electronic and thermal Energies -1552.078772 Eh
Sum of electronic and thermal Enthalpies -1552.077828 Eh
Sum of electronic and thermal Free Energies -1552.141708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2040 -4.3552 -3.7668 5.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6854 -141.1860 -134.7494 10.9195 4.8020 -3.7512

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