GENERAL INFO

Title: 000299842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25N3O2
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: -938.127236625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1172 -2.0754 -0.6692 2.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5284 -108.1974 -129.0784 4.3111 4.1018 -4.6881

JOB |

Energies

Energy Value Units
SCF Done: -938.127213733 Eh
Zero-point correction 0.387960 Eh
Thermal correction to Energy 0.411132 Eh
Thermal correction to Enthalpy 0.412076 Eh
Thermal correction to Gibbs Free Energy 0.331863 Eh
Sum of electronic and zero-point Energies -937.739254 Eh
Sum of electronic and thermal Energies -937.716082 Eh
Sum of electronic and thermal Enthalpies -937.715138 Eh
Sum of electronic and thermal Free Energies -937.795351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7838 -2.1618 -0.8453 2.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1969 -106.9138 -130.2655 0.9008 4.3656 -1.6833

Report data Creative Commons License
This HTML file Creative Commons License