GENERAL INFO

Title: 000168182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1010.97155808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1803 -1.4566 4.0914 5.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4806 -133.2584 -129.0461 1.7140 4.9234 -8.5636

JOB |

Energies

Energy Value Units
SCF Done: -1010.97156548 Eh
Zero-point correction 0.351308 Eh
Thermal correction to Energy 0.373280 Eh
Thermal correction to Enthalpy 0.374224 Eh
Thermal correction to Gibbs Free Energy 0.298859 Eh
Sum of electronic and zero-point Energies -1010.620257 Eh
Sum of electronic and thermal Energies -1010.598285 Eh
Sum of electronic and thermal Enthalpies -1010.597341 Eh
Sum of electronic and thermal Free Energies -1010.672707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9068 1.8137 -4.1510 5.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5570 -131.7159 -130.3280 -1.8232 -6.2446 -8.4161

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