GENERAL INFO

Title: 000034509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1455.46906260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4482 -2.2812 0.1993 2.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4864 -145.4960 -144.2250 18.8386 -2.0225 -0.2419

JOB |

Energies

Energy Value Units
SCF Done: -1455.46893460 Eh
Zero-point correction 0.379340 Eh
Thermal correction to Energy 0.400028 Eh
Thermal correction to Enthalpy 0.400973 Eh
Thermal correction to Gibbs Free Energy 0.327702 Eh
Sum of electronic and zero-point Energies -1455.089594 Eh
Sum of electronic and thermal Energies -1455.068906 Eh
Sum of electronic and thermal Enthalpies -1455.067962 Eh
Sum of electronic and thermal Free Energies -1455.141232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0724 2.3124 0.3004 2.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8949 -151.5311 -144.0019 15.7339 3.6103 0.0569

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