GENERAL INFO

Title: 000203172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30N2O4
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: -1150.96441141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7817 -0.7484 -0.5434 1.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8797 -158.4688 -155.9562 15.3858 -8.6946 3.8138

JOB |

Energies

Energy Value Units
SCF Done: -1150.96444668 Eh
Zero-point correction 0.464940 Eh
Thermal correction to Energy 0.493192 Eh
Thermal correction to Enthalpy 0.494136 Eh
Thermal correction to Gibbs Free Energy 0.401086 Eh
Sum of electronic and zero-point Energies -1150.499506 Eh
Sum of electronic and thermal Energies -1150.471255 Eh
Sum of electronic and thermal Enthalpies -1150.470311 Eh
Sum of electronic and thermal Free Energies -1150.563360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7670 -0.6149 0.7080 1.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5971 -160.6576 -154.5346 -16.4995 -5.1421 -2.5592

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