GENERAL INFO

Title: 000053888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -1307.56455152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2066 -1.8094 1.6073 2.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7242 -135.1626 -136.7301 0.7241 5.9248 0.4584

JOB |

Energies

Energy Value Units
SCF Done: -1307.56438373 Eh
Zero-point correction 0.408170 Eh
Thermal correction to Energy 0.431850 Eh
Thermal correction to Enthalpy 0.432794 Eh
Thermal correction to Gibbs Free Energy 0.351411 Eh
Sum of electronic and zero-point Energies -1307.156213 Eh
Sum of electronic and thermal Energies -1307.132533 Eh
Sum of electronic and thermal Enthalpies -1307.131589 Eh
Sum of electronic and thermal Free Energies -1307.212973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3453 -1.8961 1.4784 2.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7518 -135.3450 -135.9865 0.7231 8.2441 1.7355

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