GENERAL INFO

Title: 000028785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1124.74682058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3817 4.9285 3.0935 11.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4226 -142.4666 -151.9685 13.6306 -3.0553 -1.5607

JOB |

Energies

Energy Value Units
SCF Done: -1124.74683411 Eh
Zero-point correction 0.435237 Eh
Thermal correction to Energy 0.460389 Eh
Thermal correction to Enthalpy 0.461333 Eh
Thermal correction to Gibbs Free Energy 0.375698 Eh
Sum of electronic and zero-point Energies -1124.311597 Eh
Sum of electronic and thermal Energies -1124.286445 Eh
Sum of electronic and thermal Enthalpies -1124.285501 Eh
Sum of electronic and thermal Free Energies -1124.371137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2432 5.1741 3.1098 11.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4264 -144.2237 -152.1463 16.6639 -2.3669 -1.8190

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