GENERAL INFO

Title: 000148278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 Cl 1 N 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: -1323.37718147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0241 -1.4697 5.3065 6.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0329 -128.4284 -144.1655 1.5303 -11.2519 2.6563

JOB |

Energies

Energy Value Units
SCF Done: -1323.37732862 Eh
Zero-point correction 0.388974 Eh
Thermal correction to Energy 0.410108 Eh
Thermal correction to Enthalpy 0.411052 Eh
Thermal correction to Gibbs Free Energy 0.335259 Eh
Sum of electronic and zero-point Energies -1322.988354 Eh
Sum of electronic and thermal Energies -1322.967221 Eh
Sum of electronic and thermal Enthalpies -1322.966277 Eh
Sum of electronic and thermal Free Energies -1323.042070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3115 5.1581 3.5717 6.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1242 -128.9932 -141.8126 2.5981 -10.6035 0.2844

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