GENERAL INFO

Title: 000049870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1017.15345283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5348 -0.2229 -2.8284 3.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2692 -109.1567 -131.6908 2.4822 -4.8086 -3.0625

JOB |

Energies

Energy Value Units
SCF Done: -1017.15342908 Eh
Zero-point correction 0.390055 Eh
Thermal correction to Energy 0.415754 Eh
Thermal correction to Enthalpy 0.416699 Eh
Thermal correction to Gibbs Free Energy 0.331987 Eh
Sum of electronic and zero-point Energies -1016.763374 Eh
Sum of electronic and thermal Energies -1016.737675 Eh
Sum of electronic and thermal Enthalpies -1016.736731 Eh
Sum of electronic and thermal Free Energies -1016.821442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1949 -1.0040 2.9409 3.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7105 -116.0180 -132.5911 -11.6466 5.0297 0.7040

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