GENERAL INFO

Title: 000035980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1218.79181244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6679 -2.2727 -0.0399 2.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2331 -139.8460 -131.1141 0.4805 0.1317 -0.6061

JOB |

Energies

Energy Value Units
SCF Done: -1218.79182833 Eh
Zero-point correction 0.463316 Eh
Thermal correction to Energy 0.485092 Eh
Thermal correction to Enthalpy 0.486037 Eh
Thermal correction to Gibbs Free Energy 0.415911 Eh
Sum of electronic and zero-point Energies -1218.328512 Eh
Sum of electronic and thermal Energies -1218.306736 Eh
Sum of electronic and thermal Enthalpies -1218.305792 Eh
Sum of electronic and thermal Free Energies -1218.375917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5092 2.3125 -0.0112 2.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4486 -139.2287 -131.0859 1.2218 -0.2422 0.3774

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