GENERAL INFO

Title: 000148606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 2 N 3 O 4
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: -2006.07907848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4659 -5.8035 2.8581 6.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9555 -165.6690 -174.3927 19.0812 0.2062 9.3557

JOB |

Energies

Energy Value Units
SCF Done: -2006.07906742 Eh
Zero-point correction 0.359150 Eh
Thermal correction to Energy 0.385146 Eh
Thermal correction to Enthalpy 0.386090 Eh
Thermal correction to Gibbs Free Energy 0.296482 Eh
Sum of electronic and zero-point Energies -2005.719918 Eh
Sum of electronic and thermal Energies -2005.693922 Eh
Sum of electronic and thermal Enthalpies -2005.692977 Eh
Sum of electronic and thermal Free Energies -2005.782586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7408 6.7000 -0.0960 6.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5478 -170.4351 -164.8491 -21.6781 -7.5505 11.5622

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