GENERAL INFO

Title: 000026147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17190
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: -979.038259577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2206 1.6867 -0.5939 2.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4167 -124.5341 -125.2964 1.5503 -8.7061 2.8443

JOB |

Energies

Energy Value Units
SCF Done: -979.038276519 Eh
Zero-point correction 0.387957 Eh
Thermal correction to Energy 0.410674 Eh
Thermal correction to Enthalpy 0.411619 Eh
Thermal correction to Gibbs Free Energy 0.332868 Eh
Sum of electronic and zero-point Energies -978.650320 Eh
Sum of electronic and thermal Energies -978.627602 Eh
Sum of electronic and thermal Enthalpies -978.626658 Eh
Sum of electronic and thermal Free Energies -978.705409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2749 -1.6946 0.4379 2.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7166 -124.9417 -124.9821 -2.1585 8.3822 3.1580

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