GENERAL INFO

Title: 000041187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1048.87896278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3902 -4.0700 -0.5315 4.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7636 -139.0833 -138.3411 -36.4331 0.7536 3.4746

JOB |

Energies

Energy Value Units
SCF Done: -1048.87896642 Eh
Zero-point correction 0.354927 Eh
Thermal correction to Energy 0.377839 Eh
Thermal correction to Enthalpy 0.378783 Eh
Thermal correction to Gibbs Free Energy 0.298688 Eh
Sum of electronic and zero-point Energies -1048.524040 Eh
Sum of electronic and thermal Energies -1048.501128 Eh
Sum of electronic and thermal Enthalpies -1048.500184 Eh
Sum of electronic and thermal Free Energies -1048.580278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3630 4.1053 -0.2612 4.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9029 -139.0555 -138.8735 -37.2649 -2.7998 -3.4632

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