GENERAL INFO

Title: 000028802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 O 3
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: -905.117704280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8226 0.8425 2.2136 3.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3545 -101.4923 -128.8726 3.7734 -1.8443 2.8912

JOB |

Energies

Energy Value Units
SCF Done: -905.117681840 Eh
Zero-point correction 0.403839 Eh
Thermal correction to Energy 0.427195 Eh
Thermal correction to Enthalpy 0.428139 Eh
Thermal correction to Gibbs Free Energy 0.349528 Eh
Sum of electronic and zero-point Energies -904.713843 Eh
Sum of electronic and thermal Energies -904.690487 Eh
Sum of electronic and thermal Enthalpies -904.689543 Eh
Sum of electronic and thermal Free Energies -904.768154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7810 0.9455 -2.2236 3.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7144 -100.7454 -129.9791 -2.9628 -1.8991 0.2965

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