GENERAL INFO

Title: 000118033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 Cl 1 N 2 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: -1306.36029986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0723 -2.6013 1.5678 3.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8516 -133.7813 -128.8822 10.1877 4.2325 -2.6327

JOB |

Energies

Energy Value Units
SCF Done: -1306.36038886 Eh
Zero-point correction 0.387488 Eh
Thermal correction to Energy 0.410117 Eh
Thermal correction to Enthalpy 0.411062 Eh
Thermal correction to Gibbs Free Energy 0.335248 Eh
Sum of electronic and zero-point Energies -1305.972901 Eh
Sum of electronic and thermal Energies -1305.950272 Eh
Sum of electronic and thermal Enthalpies -1305.949327 Eh
Sum of electronic and thermal Free Energies -1306.025141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4386 2.1823 -1.6757 3.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8571 -129.3102 -128.5528 -8.3327 -4.1946 -1.0278

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