GENERAL INFO

Title: 000047201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 Cl 1 N 2 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: -1346.78594411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8448 0.7601 0.5500 5.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4901 -147.7258 -140.6262 -9.5881 0.0562 4.0973

JOB |

Energies

Energy Value Units
SCF Done: -1346.78594606 Eh
Zero-point correction 0.435664 Eh
Thermal correction to Energy 0.461993 Eh
Thermal correction to Enthalpy 0.462937 Eh
Thermal correction to Gibbs Free Energy 0.373933 Eh
Sum of electronic and zero-point Energies -1346.350282 Eh
Sum of electronic and thermal Energies -1346.323953 Eh
Sum of electronic and thermal Enthalpies -1346.323009 Eh
Sum of electronic and thermal Free Energies -1346.412013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0159 5.8140 0.4572 5.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7478 -138.3043 -138.4095 -6.6520 -3.7724 2.3549

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