GENERAL INFO

Title: 000207071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 Cl 1 N 1 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: -1135.71099578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4650 -3.6734 1.7439 4.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7593 -98.2721 -122.3968 6.3191 -0.0457 -0.8754

JOB |

Energies

Energy Value Units
SCF Done: -1135.71087992 Eh
Zero-point correction 0.331671 Eh
Thermal correction to Energy 0.351481 Eh
Thermal correction to Enthalpy 0.352425 Eh
Thermal correction to Gibbs Free Energy 0.282297 Eh
Sum of electronic and zero-point Energies -1135.379209 Eh
Sum of electronic and thermal Energies -1135.359399 Eh
Sum of electronic and thermal Enthalpies -1135.358455 Eh
Sum of electronic and thermal Free Energies -1135.428582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7218 3.0575 -1.3895 4.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9286 -95.9819 -122.2065 1.8339 -0.3568 1.6127

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