GENERAL INFO

Title: 000211278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29ClN2O3
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: -1497.03733867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5378 1.3472 0.9054 3.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3585 -161.9531 -147.5785 -6.2208 -14.6955 -1.4214

JOB |

Energies

Energy Value Units
SCF Done: -1497.03733272 Eh
Zero-point correction 0.448234 Eh
Thermal correction to Energy 0.474065 Eh
Thermal correction to Enthalpy 0.475009 Eh
Thermal correction to Gibbs Free Energy 0.387494 Eh
Sum of electronic and zero-point Energies -1496.589098 Eh
Sum of electronic and thermal Energies -1496.563268 Eh
Sum of electronic and thermal Enthalpies -1496.562324 Eh
Sum of electronic and thermal Free Energies -1496.649839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7441 -1.0505 0.6661 3.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4632 -177.1448 -147.9895 -3.9658 -9.5112 -10.7543

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