GENERAL INFO

Title: 000133612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 4 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -955.686862993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8060 -2.2245 2.6491 3.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1075 -89.7438 -114.2346 -1.0249 2.0652 -2.4035

JOB |

Energies

Energy Value Units
SCF Done: -955.686851098 Eh
Zero-point correction 0.410586 Eh
Thermal correction to Energy 0.434438 Eh
Thermal correction to Enthalpy 0.435382 Eh
Thermal correction to Gibbs Free Energy 0.357343 Eh
Sum of electronic and zero-point Energies -955.276265 Eh
Sum of electronic and thermal Energies -955.252413 Eh
Sum of electronic and thermal Enthalpies -955.251469 Eh
Sum of electronic and thermal Free Energies -955.329508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1299 1.9095 2.8201 3.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5024 -90.0917 -113.9814 -0.7014 -1.6467 2.9027

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