GENERAL INFO

Title: 000254047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30ClNO
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: -1330.76487765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0669 -0.3458 -0.7277 3.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8909 -150.4146 -145.7084 -1.3708 0.5423 -3.9557

JOB |

Energies

Energy Value Units
SCF Done: -1330.76485650 Eh
Zero-point correction 0.447843 Eh
Thermal correction to Energy 0.473798 Eh
Thermal correction to Enthalpy 0.474742 Eh
Thermal correction to Gibbs Free Energy 0.387709 Eh
Sum of electronic and zero-point Energies -1330.317013 Eh
Sum of electronic and thermal Energies -1330.291058 Eh
Sum of electronic and thermal Enthalpies -1330.290114 Eh
Sum of electronic and thermal Free Energies -1330.377148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9793 0.7696 0.7633 3.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9138 -147.8468 -147.7660 2.4932 0.4734 -4.7203

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