GENERAL INFO

Title: 000028272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 Cl 1 N 2 O 2
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: -1419.59348706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8522 0.4291 0.1431 0.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7816 -140.3531 -148.0012 -7.8673 -0.7002 -0.2796

JOB |

Energies

Energy Value Units
SCF Done: -1419.59349513 Eh
Zero-point correction 0.404026 Eh
Thermal correction to Energy 0.425578 Eh
Thermal correction to Enthalpy 0.426522 Eh
Thermal correction to Gibbs Free Energy 0.351476 Eh
Sum of electronic and zero-point Energies -1419.189469 Eh
Sum of electronic and thermal Energies -1419.167917 Eh
Sum of electronic and thermal Enthalpies -1419.166973 Eh
Sum of electronic and thermal Free Energies -1419.242019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9165 0.2930 -0.0740 0.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5786 -142.8186 -147.7584 5.2930 0.7167 1.2164

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