GENERAL INFO

Title: 000194777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 3 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: -1165.78176900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6379 5.2384 0.4340 5.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9366 -145.2678 -155.9989 -16.5204 -9.3877 6.5867

JOB |

Energies

Energy Value Units
SCF Done: -1165.78167630 Eh
Zero-point correction 0.432073 Eh
Thermal correction to Energy 0.459120 Eh
Thermal correction to Enthalpy 0.460064 Eh
Thermal correction to Gibbs Free Energy 0.370095 Eh
Sum of electronic and zero-point Energies -1165.349603 Eh
Sum of electronic and thermal Energies -1165.322556 Eh
Sum of electronic and thermal Enthalpies -1165.321612 Eh
Sum of electronic and thermal Free Energies -1165.411582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5009 5.2968 -0.0237 5.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4096 -145.1269 -157.1753 17.0804 -8.1228 -5.6859

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