GENERAL INFO

Title: 000068822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 1 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: -1546.63920571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4290 -1.4935 -5.4778 5.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4207 -166.5810 -146.4735 2.2439 -0.1006 12.9234

JOB |

Energies

Energy Value Units
SCF Done: -1546.63912846 Eh
Zero-point correction 0.366854 Eh
Thermal correction to Energy 0.390660 Eh
Thermal correction to Enthalpy 0.391604 Eh
Thermal correction to Gibbs Free Energy 0.309547 Eh
Sum of electronic and zero-point Energies -1546.272274 Eh
Sum of electronic and thermal Energies -1546.248468 Eh
Sum of electronic and thermal Enthalpies -1546.247524 Eh
Sum of electronic and thermal Free Energies -1546.329582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3868 -1.0362 5.5931 5.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4510 -167.9395 -145.1628 -3.0230 -0.6189 -11.8598

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