GENERAL INFO

Title: 000250409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157281
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: -1238.57779035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6010 2.2354 0.1449 6.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4257 -148.0078 -135.9587 -4.6179 -11.8117 1.9252

JOB |

Energies

Energy Value Units
SCF Done: -1238.57774719 Eh
Zero-point correction 0.390357 Eh
Thermal correction to Energy 0.418017 Eh
Thermal correction to Enthalpy 0.418962 Eh
Thermal correction to Gibbs Free Energy 0.329574 Eh
Sum of electronic and zero-point Energies -1238.187390 Eh
Sum of electronic and thermal Energies -1238.159730 Eh
Sum of electronic and thermal Enthalpies -1238.158786 Eh
Sum of electronic and thermal Free Energies -1238.248173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2759 -0.7656 2.8213 6.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9917 -138.3773 -144.6549 7.4347 9.5728 4.1129

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