GENERAL INFO

Title: 000194906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 4
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: -1163.43815509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0055 5.8029 -0.4523 6.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2361 -153.6829 -132.5026 -0.8703 4.6190 -2.0233

JOB |

Energies

Energy Value Units
SCF Done: -1163.43815031 Eh
Zero-point correction 0.390455 Eh
Thermal correction to Energy 0.415211 Eh
Thermal correction to Enthalpy 0.416155 Eh
Thermal correction to Gibbs Free Energy 0.333969 Eh
Sum of electronic and zero-point Energies -1163.047696 Eh
Sum of electronic and thermal Energies -1163.022940 Eh
Sum of electronic and thermal Enthalpies -1163.021996 Eh
Sum of electronic and thermal Free Energies -1163.104182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0353 5.7728 0.6128 6.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1922 -154.0843 -132.6870 1.1066 4.9977 1.2922

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