GENERAL INFO

Title: 000018359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1268.32487238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0720 1.1059 0.5280 1.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4290 -129.2510 -132.4123 6.3396 6.6114 1.6487

JOB |

Energies

Energy Value Units
SCF Done: -1268.32484520 Eh
Zero-point correction 0.381627 Eh
Thermal correction to Energy 0.403711 Eh
Thermal correction to Enthalpy 0.404655 Eh
Thermal correction to Gibbs Free Energy 0.327498 Eh
Sum of electronic and zero-point Energies -1267.943219 Eh
Sum of electronic and thermal Energies -1267.921134 Eh
Sum of electronic and thermal Enthalpies -1267.920190 Eh
Sum of electronic and thermal Free Energies -1267.997347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0862 1.0175 -0.6812 1.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0959 -129.9853 -132.2544 -5.3772 6.7228 -1.8567

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