GENERAL INFO

Title: 000026081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -980.186682120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3440 -2.2634 0.1751 4.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6070 -116.0624 -121.5854 -17.6366 -0.4890 -8.2756

JOB |

Energies

Energy Value Units
SCF Done: -980.186673896 Eh
Zero-point correction 0.406486 Eh
Thermal correction to Energy 0.430922 Eh
Thermal correction to Enthalpy 0.431866 Eh
Thermal correction to Gibbs Free Energy 0.350275 Eh
Sum of electronic and zero-point Energies -979.780188 Eh
Sum of electronic and thermal Energies -979.755752 Eh
Sum of electronic and thermal Enthalpies -979.754808 Eh
Sum of electronic and thermal Free Energies -979.836398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1413 -2.1551 1.3498 4.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6582 -111.8781 -128.6539 15.0745 -11.2206 1.1918

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