GENERAL INFO

Title: 000212427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29N3O2
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: -864.442802264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3047 1.3980 -0.3095 1.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0165 -123.0133 -116.8962 14.9857 2.3201 -0.7674

JOB |

Energies

Energy Value Units
SCF Done: -864.442716998 Eh
Zero-point correction 0.423783 Eh
Thermal correction to Energy 0.446624 Eh
Thermal correction to Enthalpy 0.447568 Eh
Thermal correction to Gibbs Free Energy 0.368079 Eh
Sum of electronic and zero-point Energies -864.018934 Eh
Sum of electronic and thermal Energies -863.996093 Eh
Sum of electronic and thermal Enthalpies -863.995149 Eh
Sum of electronic and thermal Free Energies -864.074638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2989 -1.3553 0.4774 1.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1223 -123.1333 -116.8242 -15.1966 -0.5361 0.0879

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