GENERAL INFO

Title: 000193058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1189.83018052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4762 1.3618 2.7616 3.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1906 -131.2377 -113.8569 -13.1979 7.8319 2.0722

JOB |

Energies

Energy Value Units
SCF Done: -1189.83016962 Eh
Zero-point correction 0.326227 Eh
Thermal correction to Energy 0.346147 Eh
Thermal correction to Enthalpy 0.347091 Eh
Thermal correction to Gibbs Free Energy 0.275818 Eh
Sum of electronic and zero-point Energies -1189.503942 Eh
Sum of electronic and thermal Energies -1189.484023 Eh
Sum of electronic and thermal Enthalpies -1189.483079 Eh
Sum of electronic and thermal Free Energies -1189.554352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1086 2.8909 -1.4408 3.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5276 -109.1082 -127.3635 7.0958 14.5362 -0.7402

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