GENERAL INFO

Title: 000059768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37528
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: -979.072232799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3269 3.6567 0.6605 3.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0290 -133.3957 -118.4268 0.1384 -6.0838 -0.7713

JOB |

Energies

Energy Value Units
SCF Done: -979.072121578 Eh
Zero-point correction 0.386085 Eh
Thermal correction to Energy 0.409259 Eh
Thermal correction to Enthalpy 0.410203 Eh
Thermal correction to Gibbs Free Energy 0.327382 Eh
Sum of electronic and zero-point Energies -978.686037 Eh
Sum of electronic and thermal Energies -978.662862 Eh
Sum of electronic and thermal Enthalpies -978.661918 Eh
Sum of electronic and thermal Free Energies -978.744740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0246 3.7098 0.3981 3.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9007 -134.1416 -118.5303 0.6491 -6.1450 -0.1697

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