GENERAL INFO

Title: 000240723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32N2O3
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: -1000.90541177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0327 0.0475 -8.7330 8.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0419 -134.0915 -157.1821 -5.6299 -0.0839 0.1136

JOB |

Energies

Energy Value Units
SCF Done: -1000.90540550 Eh
Zero-point correction 0.469294 Eh
Thermal correction to Energy 0.497202 Eh
Thermal correction to Enthalpy 0.498146 Eh
Thermal correction to Gibbs Free Energy 0.408121 Eh
Sum of electronic and zero-point Energies -1000.436111 Eh
Sum of electronic and thermal Energies -1000.408204 Eh
Sum of electronic and thermal Enthalpies -1000.407259 Eh
Sum of electronic and thermal Free Energies -1000.497284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0421 8.7329 8.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7867 -134.3457 -156.7417 5.5099 -0.0305 -0.1176

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