GENERAL INFO

Title: 000060230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1418.34356723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6169 2.0551 -2.6579 4.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4004 -135.8496 -148.4146 5.0035 4.7872 0.8358

JOB |

Energies

Energy Value Units
SCF Done: -1418.34352751 Eh
Zero-point correction 0.377225 Eh
Thermal correction to Energy 0.399691 Eh
Thermal correction to Enthalpy 0.400635 Eh
Thermal correction to Gibbs Free Energy 0.322211 Eh
Sum of electronic and zero-point Energies -1417.966303 Eh
Sum of electronic and thermal Energies -1417.943836 Eh
Sum of electronic and thermal Enthalpies -1417.942892 Eh
Sum of electronic and thermal Free Energies -1418.021317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6633 1.9675 -2.6781 4.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1638 -135.5770 -148.3378 4.5278 5.3546 0.5110

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