GENERAL INFO

Title: 000227721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30ClNO4
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: -1594.24370738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9782 1.1548 -2.2520 2.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3423 -165.9769 -166.8433 0.1956 -13.7240 -7.8051

JOB |

Energies

Energy Value Units
SCF Done: -1594.24362446 Eh
Zero-point correction 0.468774 Eh
Thermal correction to Energy 0.496241 Eh
Thermal correction to Enthalpy 0.497185 Eh
Thermal correction to Gibbs Free Energy 0.405785 Eh
Sum of electronic and zero-point Energies -1593.774850 Eh
Sum of electronic and thermal Energies -1593.747383 Eh
Sum of electronic and thermal Enthalpies -1593.746439 Eh
Sum of electronic and thermal Free Energies -1593.837839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9666 2.5293 0.1768 2.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9758 -159.7124 -173.7331 -10.9507 -5.3506 -5.2628

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