GENERAL INFO

Title: 000210558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 Cl 2 N 2 O 3
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: -1995.66174117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5203 3.9595 -0.3618 4.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7583 -175.8924 -179.5274 -4.8316 -9.3376 -4.8723

JOB |

Energies

Energy Value Units
SCF Done: -1995.66160765 Eh
Zero-point correction 0.466194 Eh
Thermal correction to Energy 0.494708 Eh
Thermal correction to Enthalpy 0.495652 Eh
Thermal correction to Gibbs Free Energy 0.401691 Eh
Sum of electronic and zero-point Energies -1995.195413 Eh
Sum of electronic and thermal Energies -1995.166900 Eh
Sum of electronic and thermal Enthalpies -1995.165955 Eh
Sum of electronic and thermal Free Energies -1995.259917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7590 -3.5612 -0.5536 4.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7843 -181.2666 -174.0350 11.1650 3.3978 -5.5463

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