GENERAL INFO

Title: 000260282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25ClN2O3
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: -1570.77431255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2491 0.5491 -0.6618 4.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0976 -163.7334 -148.9946 29.1360 0.7367 -3.4092

JOB |

Energies

Energy Value Units
SCF Done: -1570.77435404 Eh
Zero-point correction 0.415853 Eh
Thermal correction to Energy 0.440344 Eh
Thermal correction to Enthalpy 0.441289 Eh
Thermal correction to Gibbs Free Energy 0.358074 Eh
Sum of electronic and zero-point Energies -1570.358501 Eh
Sum of electronic and thermal Energies -1570.334010 Eh
Sum of electronic and thermal Enthalpies -1570.333065 Eh
Sum of electronic and thermal Free Energies -1570.416280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2547 0.6861 0.4718 4.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5963 -161.6646 -150.8156 -28.2860 6.0822 5.6450

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