GENERAL INFO

Title: 000181709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 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: -1053.97770824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9420 -0.4758 6.3785 8.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4619 -135.8260 -132.4586 -4.2912 20.2764 -5.8886

JOB |

Energies

Energy Value Units
SCF Done: -1053.97778368 Eh
Zero-point correction 0.378025 Eh
Thermal correction to Energy 0.400489 Eh
Thermal correction to Enthalpy 0.401433 Eh
Thermal correction to Gibbs Free Energy 0.326785 Eh
Sum of electronic and zero-point Energies -1053.599759 Eh
Sum of electronic and thermal Energies -1053.577295 Eh
Sum of electronic and thermal Enthalpies -1053.576351 Eh
Sum of electronic and thermal Free Energies -1053.650998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9936 -0.2595 6.3416 8.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4308 -136.5267 -131.1175 -2.7408 -20.4473 6.0477

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