GENERAL INFO

Title: 000015430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1343.21491857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5047 -0.1308 -0.8530 1.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3467 -129.3074 -136.1377 3.6824 15.0187 2.1304

JOB |

Energies

Energy Value Units
SCF Done: -1343.21498745 Eh
Zero-point correction 0.373728 Eh
Thermal correction to Energy 0.395026 Eh
Thermal correction to Enthalpy 0.395970 Eh
Thermal correction to Gibbs Free Energy 0.319864 Eh
Sum of electronic and zero-point Energies -1342.841259 Eh
Sum of electronic and thermal Energies -1342.819961 Eh
Sum of electronic and thermal Enthalpies -1342.819017 Eh
Sum of electronic and thermal Free Energies -1342.895124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5345 -0.0231 0.8088 1.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3273 -129.4195 -135.0500 -0.3382 13.6477 -3.1299

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