GENERAL INFO

Title: 000161783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101524
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: -1009.74252155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2313 -2.0786 -0.2599 4.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0784 -137.6721 -129.3643 -3.3868 -0.6711 -8.3701

JOB |

Energies

Energy Value Units
SCF Done: -1009.74256007 Eh
Zero-point correction 0.331017 Eh
Thermal correction to Energy 0.350769 Eh
Thermal correction to Enthalpy 0.351713 Eh
Thermal correction to Gibbs Free Energy 0.282119 Eh
Sum of electronic and zero-point Energies -1009.411543 Eh
Sum of electronic and thermal Energies -1009.391791 Eh
Sum of electronic and thermal Enthalpies -1009.390847 Eh
Sum of electronic and thermal Free Energies -1009.460441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1985 -2.1526 -0.1690 4.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2066 -138.5560 -128.6409 -2.7860 -0.2619 -7.9133

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