GENERAL INFO

Title: 000203156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -1072.44689480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3497 0.6220 2.2029 6.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4738 -137.7730 -145.1598 -3.1584 -23.5113 -2.2308

JOB |

Energies

Energy Value Units
SCF Done: -1072.44687844 Eh
Zero-point correction 0.408266 Eh
Thermal correction to Energy 0.432285 Eh
Thermal correction to Enthalpy 0.433230 Eh
Thermal correction to Gibbs Free Energy 0.352450 Eh
Sum of electronic and zero-point Energies -1072.038613 Eh
Sum of electronic and thermal Energies -1072.014593 Eh
Sum of electronic and thermal Enthalpies -1072.013649 Eh
Sum of electronic and thermal Free Energies -1072.094429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3154 1.9579 1.3601 6.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0612 -147.1936 -137.3855 21.0711 5.6466 -0.7082

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