GENERAL INFO

Title: 000031477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1018.33046046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2910 -0.2977 0.2253 2.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7754 -142.9035 -125.4319 -7.3748 5.2035 6.1335

JOB |

Energies

Energy Value Units
SCF Done: -1018.33045847 Eh
Zero-point correction 0.410643 Eh
Thermal correction to Energy 0.437281 Eh
Thermal correction to Enthalpy 0.438225 Eh
Thermal correction to Gibbs Free Energy 0.350749 Eh
Sum of electronic and zero-point Energies -1017.919815 Eh
Sum of electronic and thermal Energies -1017.893178 Eh
Sum of electronic and thermal Enthalpies -1017.892234 Eh
Sum of electronic and thermal Free Energies -1017.979709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3147 0.1613 -0.0558 2.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7169 -145.9734 -123.6169 4.4098 -1.9589 -0.3277

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