GENERAL INFO

Title: 000183853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 Cl 1 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: -1534.00357952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3818 1.3647 0.3729 5.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4183 -173.5866 -159.3689 -12.1969 -2.3325 -2.8462

JOB |

Energies

Energy Value Units
SCF Done: -1534.00358735 Eh
Zero-point correction 0.429048 Eh
Thermal correction to Energy 0.455208 Eh
Thermal correction to Enthalpy 0.456152 Eh
Thermal correction to Gibbs Free Energy 0.372074 Eh
Sum of electronic and zero-point Energies -1533.574539 Eh
Sum of electronic and thermal Energies -1533.548380 Eh
Sum of electronic and thermal Enthalpies -1533.547435 Eh
Sum of electronic and thermal Free Energies -1533.631513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3636 -1.4649 -0.2271 5.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0177 -173.7453 -159.0280 10.1586 2.2978 -1.7497

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