GENERAL INFO

Title: 000155740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 3 O 3
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: -1129.90215673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3970 -2.4220 -0.9832 2.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2257 -155.8711 -156.4376 4.8139 2.9648 3.4072

JOB |

Energies

Energy Value Units
SCF Done: -1129.90215190 Eh
Zero-point correction 0.460833 Eh
Thermal correction to Energy 0.485135 Eh
Thermal correction to Enthalpy 0.486079 Eh
Thermal correction to Gibbs Free Energy 0.406842 Eh
Sum of electronic and zero-point Energies -1129.441319 Eh
Sum of electronic and thermal Energies -1129.417017 Eh
Sum of electronic and thermal Enthalpies -1129.416073 Eh
Sum of electronic and thermal Free Energies -1129.495310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3035 1.7062 -1.9963 2.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9891 -155.6719 -153.3311 6.2529 -4.4483 -3.8651

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