GENERAL INFO

Title: 000026145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: -979.037211465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4390 0.2822 2.2316 2.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6895 -125.3696 -126.4666 3.1454 6.3872 -1.8109

JOB |

Energies

Energy Value Units
SCF Done: -979.037300957 Eh
Zero-point correction 0.388338 Eh
Thermal correction to Energy 0.411001 Eh
Thermal correction to Enthalpy 0.411945 Eh
Thermal correction to Gibbs Free Energy 0.333151 Eh
Sum of electronic and zero-point Energies -978.648963 Eh
Sum of electronic and thermal Energies -978.626300 Eh
Sum of electronic and thermal Enthalpies -978.625356 Eh
Sum of electronic and thermal Free Energies -978.704150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4368 -0.2497 -2.2369 2.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3559 -125.6497 -126.3735 -3.1543 -5.6107 -1.9500

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