GENERAL INFO

Title: 000041025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 3 O 1
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: -902.268269509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6647 -1.0462 0.9459 2.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5940 -123.0840 -129.3747 11.2529 -4.6601 5.2389

JOB |

Energies

Energy Value Units
SCF Done: -902.268306034 Eh
Zero-point correction 0.415492 Eh
Thermal correction to Energy 0.437087 Eh
Thermal correction to Enthalpy 0.438031 Eh
Thermal correction to Gibbs Free Energy 0.363713 Eh
Sum of electronic and zero-point Energies -901.852814 Eh
Sum of electronic and thermal Energies -901.831219 Eh
Sum of electronic and thermal Enthalpies -901.830275 Eh
Sum of electronic and thermal Free Energies -901.904593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6146 -1.0675 1.0058 2.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7535 -123.3845 -130.1054 10.7431 -5.4795 4.8485

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