GENERAL INFO

Title: 000010259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7741
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: -980.235070247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7449 1.2707 2.6255 4.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6819 -125.8645 -126.2247 6.3954 6.6053 -3.3686

JOB |

Energies

Energy Value Units
SCF Done: -980.234954949 Eh
Zero-point correction 0.408544 Eh
Thermal correction to Energy 0.431940 Eh
Thermal correction to Enthalpy 0.432884 Eh
Thermal correction to Gibbs Free Energy 0.355381 Eh
Sum of electronic and zero-point Energies -979.826411 Eh
Sum of electronic and thermal Energies -979.803015 Eh
Sum of electronic and thermal Enthalpies -979.802071 Eh
Sum of electronic and thermal Free Energies -979.879574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9296 -0.5317 2.6096 4.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6050 -122.7705 -128.3246 1.3387 8.9393 -0.7621

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