GENERAL INFO

Title: 000248992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23Cl2NO4
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: -2088.12764247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8940 4.2464 -0.4280 4.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2952 -176.8735 -169.9863 2.2379 -0.2755 -6.4186

JOB |

Energies

Energy Value Units
SCF Done: -2088.12761827 Eh
Zero-point correction 0.392381 Eh
Thermal correction to Energy 0.422729 Eh
Thermal correction to Enthalpy 0.423673 Eh
Thermal correction to Gibbs Free Energy 0.326314 Eh
Sum of electronic and zero-point Energies -2087.735237 Eh
Sum of electronic and thermal Energies -2087.704890 Eh
Sum of electronic and thermal Enthalpies -2087.703945 Eh
Sum of electronic and thermal Free Energies -2087.801304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3349 2.7801 -2.9351 4.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1621 -180.1844 -166.4949 1.6281 -2.8286 2.2170

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