GENERAL INFO

Title: 000209607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -903.873691723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3500 -0.6382 -1.3552 5.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4463 -111.1788 -127.1095 5.4112 2.1407 3.8178

JOB |

Energies

Energy Value Units
SCF Done: -903.873686456 Eh
Zero-point correction 0.380930 Eh
Thermal correction to Energy 0.403699 Eh
Thermal correction to Enthalpy 0.404643 Eh
Thermal correction to Gibbs Free Energy 0.325538 Eh
Sum of electronic and zero-point Energies -903.492756 Eh
Sum of electronic and thermal Energies -903.469987 Eh
Sum of electronic and thermal Enthalpies -903.469043 Eh
Sum of electronic and thermal Free Energies -903.548148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4412 0.6307 -0.9323 5.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1770 -116.7625 -123.6498 0.1839 -1.8590 -6.5046

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