GENERAL INFO

Title: 000184101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -860.594916670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8745 -0.1480 0.6590 1.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1783 -120.9438 -117.7926 -0.2490 1.7265 -3.1815

JOB |

Energies

Energy Value Units
SCF Done: -860.594905049 Eh
Zero-point correction 0.339636 Eh
Thermal correction to Energy 0.360283 Eh
Thermal correction to Enthalpy 0.361228 Eh
Thermal correction to Gibbs Free Energy 0.285182 Eh
Sum of electronic and zero-point Energies -860.255269 Eh
Sum of electronic and thermal Energies -860.234622 Eh
Sum of electronic and thermal Enthalpies -860.233677 Eh
Sum of electronic and thermal Free Energies -860.309723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8458 -0.5795 0.4120 1.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4842 -116.1992 -122.4696 -2.0553 -2.6614 -1.0640

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