GENERAL INFO

Title: 000263856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O2
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: -934.538563557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7704 -0.0265 0.0606 1.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4485 -104.7774 -129.8658 15.8426 -1.4052 -1.2310

JOB |

Energies

Energy Value Units
SCF Done: -934.538569177 Eh
Zero-point correction 0.322284 Eh
Thermal correction to Energy 0.342775 Eh
Thermal correction to Enthalpy 0.343719 Eh
Thermal correction to Gibbs Free Energy 0.271096 Eh
Sum of electronic and zero-point Energies -934.216285 Eh
Sum of electronic and thermal Energies -934.195794 Eh
Sum of electronic and thermal Enthalpies -934.194850 Eh
Sum of electronic and thermal Free Energies -934.267473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7717 0.0082 -0.0003 1.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5507 -105.3830 -129.9578 16.1942 -0.0681 -0.0217

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