GENERAL INFO

Title: 000049864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 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: -1053.02421526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1179 -0.9515 -3.4606 3.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7607 -108.5316 -134.1466 -3.6426 1.8067 4.8262

JOB |

Energies

Energy Value Units
SCF Done: -1053.02426162 Eh
Zero-point correction 0.367351 Eh
Thermal correction to Energy 0.391341 Eh
Thermal correction to Enthalpy 0.392285 Eh
Thermal correction to Gibbs Free Energy 0.312439 Eh
Sum of electronic and zero-point Energies -1052.656911 Eh
Sum of electronic and thermal Energies -1052.632921 Eh
Sum of electronic and thermal Enthalpies -1052.631977 Eh
Sum of electronic and thermal Free Energies -1052.711823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6873 -1.4806 3.3860 3.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5385 -111.1580 -135.2439 5.7111 0.8914 -3.4878

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