GENERAL INFO

Title: 000097133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 2
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: -934.600204087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7145 -7.3996 0.1945 8.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7043 -138.8144 -124.0582 -11.0663 -1.7637 -0.7568

JOB |

Energies

Energy Value Units
SCF Done: -934.600218950 Eh
Zero-point correction 0.327274 Eh
Thermal correction to Energy 0.345459 Eh
Thermal correction to Enthalpy 0.346403 Eh
Thermal correction to Gibbs Free Energy 0.279258 Eh
Sum of electronic and zero-point Energies -934.272945 Eh
Sum of electronic and thermal Energies -934.254760 Eh
Sum of electronic and thermal Enthalpies -934.253816 Eh
Sum of electronic and thermal Free Energies -934.320961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6881 -6.6314 -0.8346 8.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9822 -134.6044 -124.0692 15.0182 -0.7020 -1.0865

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