GENERAL INFO

Title: 000253774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N3O5
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: -1238.57488939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9588 2.5401 1.7735 5.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0614 -148.4553 -137.9061 -6.5852 -21.9823 -1.2134

JOB |

Energies

Energy Value Units
SCF Done: -1238.57496879 Eh
Zero-point correction 0.390382 Eh
Thermal correction to Energy 0.418120 Eh
Thermal correction to Enthalpy 0.419064 Eh
Thermal correction to Gibbs Free Energy 0.329272 Eh
Sum of electronic and zero-point Energies -1238.184587 Eh
Sum of electronic and thermal Energies -1238.156849 Eh
Sum of electronic and thermal Enthalpies -1238.155904 Eh
Sum of electronic and thermal Free Energies -1238.245697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6857 -0.0116 3.4977 5.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6055 -143.5260 -145.0783 14.6258 -16.1183 -0.9843

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