GENERAL INFO

Title: 000184953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 3
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: -1009.64662192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8670 -5.0134 2.1386 8.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2853 -140.6579 -125.7516 -5.3019 5.1723 -0.7034

JOB |

Energies

Energy Value Units
SCF Done: -1009.64662806 Eh
Zero-point correction 0.325389 Eh
Thermal correction to Energy 0.346508 Eh
Thermal correction to Enthalpy 0.347453 Eh
Thermal correction to Gibbs Free Energy 0.273376 Eh
Sum of electronic and zero-point Energies -1009.321239 Eh
Sum of electronic and thermal Energies -1009.300120 Eh
Sum of electronic and thermal Enthalpies -1009.299175 Eh
Sum of electronic and thermal Free Energies -1009.373252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8015 -5.0614 -2.2028 8.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8854 -141.1726 -126.2861 3.4524 6.7833 -0.4374

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