GENERAL INFO

Title: 000058623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -1361.63737217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1317 -0.7407 0.9967 1.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3480 -142.1142 -140.7221 3.3178 2.6655 3.5137

JOB |

Energies

Energy Value Units
SCF Done: -1361.63735959 Eh
Zero-point correction 0.406531 Eh
Thermal correction to Energy 0.429411 Eh
Thermal correction to Enthalpy 0.430355 Eh
Thermal correction to Gibbs Free Energy 0.350097 Eh
Sum of electronic and zero-point Energies -1361.230828 Eh
Sum of electronic and thermal Energies -1361.207949 Eh
Sum of electronic and thermal Enthalpies -1361.207005 Eh
Sum of electronic and thermal Free Energies -1361.287263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0722 -0.7412 -1.0024 1.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2683 -142.4528 -140.9022 -2.3752 3.3150 -3.6703

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