GENERAL INFO

Title: 000121881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 Cl 1 N 2 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: -1609.10541691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6523 0.7251 0.9331 3.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8154 -162.1333 -163.8710 2.4000 3.5526 -2.9847

JOB |

Energies

Energy Value Units
SCF Done: -1609.10536353 Eh
Zero-point correction 0.437401 Eh
Thermal correction to Energy 0.464128 Eh
Thermal correction to Enthalpy 0.465072 Eh
Thermal correction to Gibbs Free Energy 0.375856 Eh
Sum of electronic and zero-point Energies -1608.667962 Eh
Sum of electronic and thermal Energies -1608.641235 Eh
Sum of electronic and thermal Enthalpies -1608.640291 Eh
Sum of electronic and thermal Free Energies -1608.729508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6653 0.6965 0.9031 3.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6013 -162.4346 -163.8140 3.8549 3.8775 -3.1596

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