GENERAL INFO

Title: 000046932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 37 N 3 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1056.95087963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6172 0.5173 -1.9371 2.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
58.7644 -96.6908 -104.8428 26.0857 13.9275 -17.8520

JOB |

Energies

Energy Value Units
SCF Done: -1056.95073180 Eh
Zero-point correction 0.530368 Eh
Thermal correction to Energy 0.558476 Eh
Thermal correction to Enthalpy 0.559420 Eh
Thermal correction to Gibbs Free Energy 0.469983 Eh
Sum of electronic and zero-point Energies -1056.420364 Eh
Sum of electronic and thermal Energies -1056.392256 Eh
Sum of electronic and thermal Enthalpies -1056.391312 Eh
Sum of electronic and thermal Free Energies -1056.480749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 -0.9891 0.9757 1.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
59.1918 -84.1296 -118.0920 -4.7027 -28.2667 -4.7685

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