GENERAL INFO

Title: 000021303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1382.46853873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9740 1.2042 0.3591 5.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8838 -137.9309 -146.6832 3.1894 -4.6726 1.1367

JOB |

Energies

Energy Value Units
SCF Done: -1382.46853728 Eh
Zero-point correction 0.400601 Eh
Thermal correction to Energy 0.423465 Eh
Thermal correction to Enthalpy 0.424409 Eh
Thermal correction to Gibbs Free Energy 0.347350 Eh
Sum of electronic and zero-point Energies -1382.067936 Eh
Sum of electronic and thermal Energies -1382.045072 Eh
Sum of electronic and thermal Enthalpies -1382.044128 Eh
Sum of electronic and thermal Free Energies -1382.121187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9894 -1.1194 0.4172 5.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3019 -138.1080 -146.6304 3.3855 4.3242 -1.0635

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