GENERAL INFO

Title: 000240474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149620
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: -934.506401693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5872 -6.6958 -1.1763 7.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8245 -120.6646 -122.3972 19.1151 5.7297 -4.3215

JOB |

Energies

Energy Value Units
SCF Done: -934.506383880 Eh
Zero-point correction 0.322501 Eh
Thermal correction to Energy 0.343221 Eh
Thermal correction to Enthalpy 0.344165 Eh
Thermal correction to Gibbs Free Energy 0.271878 Eh
Sum of electronic and zero-point Energies -934.183883 Eh
Sum of electronic and thermal Energies -934.163163 Eh
Sum of electronic and thermal Enthalpies -934.162219 Eh
Sum of electronic and thermal Free Energies -934.234506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6958 6.5297 -1.6668 7.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9674 -119.5948 -122.6974 19.2374 -7.8832 3.4478

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