GENERAL INFO

Title: 000191006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 N 1 O 4
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: -1061.13658764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3725 -3.7138 1.7047 12.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1131 -150.7268 -149.0960 -2.5659 -13.4358 -9.7656

JOB |

Energies

Energy Value Units
SCF Done: -1061.13665824 Eh
Zero-point correction 0.510309 Eh
Thermal correction to Energy 0.538424 Eh
Thermal correction to Enthalpy 0.539368 Eh
Thermal correction to Gibbs Free Energy 0.448477 Eh
Sum of electronic and zero-point Energies -1060.626350 Eh
Sum of electronic and thermal Energies -1060.598234 Eh
Sum of electronic and thermal Enthalpies -1060.597290 Eh
Sum of electronic and thermal Free Energies -1060.688181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3782 2.2728 -3.3766 12.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6947 -157.8671 -141.0403 12.0428 13.1131 -4.7404

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