GENERAL INFO

Title: 000034513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 Cl 1 N 2 O 3
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: -1494.71890460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9859 2.9714 -1.0443 3.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3204 -150.9311 -153.0227 -14.0681 3.0561 2.5262

JOB |

Energies

Energy Value Units
SCF Done: -1494.71887457 Eh
Zero-point correction 0.406699 Eh
Thermal correction to Energy 0.428899 Eh
Thermal correction to Enthalpy 0.429843 Eh
Thermal correction to Gibbs Free Energy 0.354331 Eh
Sum of electronic and zero-point Energies -1494.312175 Eh
Sum of electronic and thermal Energies -1494.289975 Eh
Sum of electronic and thermal Enthalpies -1494.289031 Eh
Sum of electronic and thermal Free Energies -1494.364543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2925 -2.9308 1.4898 3.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9980 -155.0648 -154.3476 7.8736 -4.1939 3.7521

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