GENERAL INFO

Title: 000149822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 5 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: -1238.02212598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9316 -1.0701 -6.0403 6.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1725 -166.0982 -135.2458 -5.2113 -19.0141 26.0926

JOB |

Energies

Energy Value Units
SCF Done: -1238.02190977 Eh
Zero-point correction 0.445631 Eh
Thermal correction to Energy 0.471494 Eh
Thermal correction to Enthalpy 0.472439 Eh
Thermal correction to Gibbs Free Energy 0.386187 Eh
Sum of electronic and zero-point Energies -1237.576278 Eh
Sum of electronic and thermal Energies -1237.550415 Eh
Sum of electronic and thermal Enthalpies -1237.549471 Eh
Sum of electronic and thermal Free Energies -1237.635723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6776 1.3437 -4.8134 6.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0951 -174.2709 -152.8909 8.9504 -21.9243 7.7935

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