GENERAL INFO

Title: 000178395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 Cl 1 N 3 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: -1399.68825991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4350 2.0610 -3.1207 8.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2359 -134.3176 -146.1771 -6.1162 5.1773 -3.0006

JOB |

Energies

Energy Value Units
SCF Done: -1399.68821298 Eh
Zero-point correction 0.410215 Eh
Thermal correction to Energy 0.433896 Eh
Thermal correction to Enthalpy 0.434840 Eh
Thermal correction to Gibbs Free Energy 0.354949 Eh
Sum of electronic and zero-point Energies -1399.277998 Eh
Sum of electronic and thermal Energies -1399.254317 Eh
Sum of electronic and thermal Enthalpies -1399.253373 Eh
Sum of electronic and thermal Free Energies -1399.333264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6199 1.6221 -2.9283 8.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8167 -134.2879 -145.4011 -4.0436 4.9190 -4.4537

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