GENERAL INFO

Title: 000194450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 Cl 1 N 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: -1256.81604243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6554 -2.4221 -1.5139 3.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0099 -135.2597 -141.4592 -8.8627 -4.8280 -1.9204

JOB |

Energies

Energy Value Units
SCF Done: -1256.81602965 Eh
Zero-point correction 0.467069 Eh
Thermal correction to Energy 0.491258 Eh
Thermal correction to Enthalpy 0.492202 Eh
Thermal correction to Gibbs Free Energy 0.408909 Eh
Sum of electronic and zero-point Energies -1256.348960 Eh
Sum of electronic and thermal Energies -1256.324772 Eh
Sum of electronic and thermal Enthalpies -1256.323828 Eh
Sum of electronic and thermal Free Energies -1256.407121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6467 -0.9114 -1.0384 3.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0260 -130.0940 -139.0826 -0.9974 -2.7963 2.3373

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