GENERAL INFO

Title: 000203166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 O 5
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: -1185.62681877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9165 -1.6508 -1.5720 2.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5888 -141.1132 -147.2664 17.5695 7.4652 7.6776

JOB |

Energies

Energy Value Units
SCF Done: -1185.62675930 Eh
Zero-point correction 0.421111 Eh
Thermal correction to Energy 0.446235 Eh
Thermal correction to Enthalpy 0.447180 Eh
Thermal correction to Gibbs Free Energy 0.362165 Eh
Sum of electronic and zero-point Energies -1185.205648 Eh
Sum of electronic and thermal Energies -1185.180524 Eh
Sum of electronic and thermal Enthalpies -1185.179580 Eh
Sum of electronic and thermal Free Energies -1185.264594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9477 2.1060 0.8008 2.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7372 -136.8887 -152.1798 -19.9539 1.0389 3.1231

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