GENERAL INFO

Title: 000084709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 N 2 O 3
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: -1040.11473043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0126 -5.0261 -6.4203 10.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3938 -148.2432 -147.6499 -22.5685 -38.4303 -7.9151

JOB |

Energies

Energy Value Units
SCF Done: -1040.11469982 Eh
Zero-point correction 0.501780 Eh
Thermal correction to Energy 0.528035 Eh
Thermal correction to Enthalpy 0.528979 Eh
Thermal correction to Gibbs Free Energy 0.442100 Eh
Sum of electronic and zero-point Energies -1039.612920 Eh
Sum of electronic and thermal Energies -1039.586665 Eh
Sum of electronic and thermal Enthalpies -1039.585721 Eh
Sum of electronic and thermal Free Energies -1039.672600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0311 -5.1646 6.2918 10.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9870 -150.2758 -146.1071 24.8093 -38.0355 8.6668

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