GENERAL INFO

Title: 000184040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 6
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: -1205.42665935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7125 0.3862 -0.8790 4.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4330 -143.7157 -139.6871 -10.4975 14.4754 7.0963

JOB |

Energies

Energy Value Units
SCF Done: -1205.42668645 Eh
Zero-point correction 0.405704 Eh
Thermal correction to Energy 0.432213 Eh
Thermal correction to Enthalpy 0.433157 Eh
Thermal correction to Gibbs Free Energy 0.344719 Eh
Sum of electronic and zero-point Energies -1205.020983 Eh
Sum of electronic and thermal Energies -1204.994474 Eh
Sum of electronic and thermal Enthalpies -1204.993529 Eh
Sum of electronic and thermal Free Energies -1205.081968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7379 0.4891 -0.6627 4.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0480 -136.9893 -149.5220 -4.8175 -18.2115 -6.5375

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