GENERAL INFO

Title: 000251916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20ClNO
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: -1210.63044669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1806 -2.1144 -3.6962 4.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3374 -126.0559 -115.1994 -2.9945 -1.7655 0.3499

JOB |

Energies

Energy Value Units
SCF Done: -1210.63041559 Eh
Zero-point correction 0.323785 Eh
Thermal correction to Energy 0.342097 Eh
Thermal correction to Enthalpy 0.343041 Eh
Thermal correction to Gibbs Free Energy 0.275532 Eh
Sum of electronic and zero-point Energies -1210.306630 Eh
Sum of electronic and thermal Energies -1210.288319 Eh
Sum of electronic and thermal Enthalpies -1210.287375 Eh
Sum of electronic and thermal Free Energies -1210.354883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1364 1.9348 3.7950 4.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5296 -126.7663 -114.6193 3.1972 1.5397 -0.8491

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