GENERAL INFO

Title: 000040700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1150.92256600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8969 4.1773 0.8793 5.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6930 -142.6973 -147.7125 12.3641 -2.9969 10.8264

JOB |

Energies

Energy Value Units
SCF Done: -1150.92255998 Eh
Zero-point correction 0.463136 Eh
Thermal correction to Energy 0.491965 Eh
Thermal correction to Enthalpy 0.492909 Eh
Thermal correction to Gibbs Free Energy 0.401226 Eh
Sum of electronic and zero-point Energies -1150.459424 Eh
Sum of electronic and thermal Energies -1150.430595 Eh
Sum of electronic and thermal Enthalpies -1150.429651 Eh
Sum of electronic and thermal Free Energies -1150.521334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5123 -3.2535 1.5716 5.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3251 -132.2197 -156.0584 -7.1200 7.3614 1.2919

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