GENERAL INFO

Title: 000131559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -861.856794782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2897 2.9649 -1.1633 3.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0360 -130.4343 -124.4769 -5.0379 1.7705 1.5382

JOB |

Energies

Energy Value Units
SCF Done: -861.856719931 Eh
Zero-point correction 0.367206 Eh
Thermal correction to Energy 0.386712 Eh
Thermal correction to Enthalpy 0.387656 Eh
Thermal correction to Gibbs Free Energy 0.318045 Eh
Sum of electronic and zero-point Energies -861.489514 Eh
Sum of electronic and thermal Energies -861.470008 Eh
Sum of electronic and thermal Enthalpies -861.469064 Eh
Sum of electronic and thermal Free Energies -861.538675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2380 -2.9572 1.2361 3.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4040 -130.4686 -124.5817 4.9722 -2.4894 1.7580

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