GENERAL INFO

Title: 000071144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 N 3 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: -1093.01244698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7572 3.0777 -2.4535 4.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0531 -148.2102 -143.9621 16.1816 11.9117 -10.8240

JOB |

Energies

Energy Value Units
SCF Done: -1093.01235634 Eh
Zero-point correction 0.470384 Eh
Thermal correction to Energy 0.498519 Eh
Thermal correction to Enthalpy 0.499463 Eh
Thermal correction to Gibbs Free Energy 0.407215 Eh
Sum of electronic and zero-point Energies -1092.541972 Eh
Sum of electronic and thermal Energies -1092.513838 Eh
Sum of electronic and thermal Enthalpies -1092.512893 Eh
Sum of electronic and thermal Free Energies -1092.605142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5111 3.0744 -2.6166 4.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5081 -149.5661 -141.5738 16.7709 13.5958 -9.3617

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