GENERAL INFO

Title: 000027262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -863.000770447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2477 -3.4647 -2.2862 4.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1001 -117.3240 -120.4764 -1.3379 -4.2317 2.0105

JOB |

Energies

Energy Value Units
SCF Done: -863.000766030 Eh
Zero-point correction 0.387162 Eh
Thermal correction to Energy 0.407702 Eh
Thermal correction to Enthalpy 0.408646 Eh
Thermal correction to Gibbs Free Energy 0.336409 Eh
Sum of electronic and zero-point Energies -862.613604 Eh
Sum of electronic and thermal Energies -862.593064 Eh
Sum of electronic and thermal Enthalpies -862.592120 Eh
Sum of electronic and thermal Free Energies -862.664357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1853 -3.5618 2.1955 4.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8965 -117.0901 -120.6277 0.6270 -3.7112 -1.9532

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