GENERAL INFO

Title: 000200403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Cl 1 N 3 O 1
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: -1436.53628835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1217 1.6273 -0.0649 1.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8913 -138.2419 -152.4385 22.3270 7.0522 6.3406

JOB |

Energies

Energy Value Units
SCF Done: -1436.53632920 Eh
Zero-point correction 0.396669 Eh
Thermal correction to Energy 0.419496 Eh
Thermal correction to Enthalpy 0.420440 Eh
Thermal correction to Gibbs Free Energy 0.339014 Eh
Sum of electronic and zero-point Energies -1436.139660 Eh
Sum of electronic and thermal Energies -1436.116833 Eh
Sum of electronic and thermal Enthalpies -1436.115889 Eh
Sum of electronic and thermal Free Energies -1436.197315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1973 1.6001 0.2590 1.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8387 -134.9423 -153.7041 -19.7796 4.0610 -4.8709

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