GENERAL INFO

Title: 000093532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65113
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: -1163.32211939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7537 -2.2183 0.8546 7.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4794 -141.4539 -142.4945 -2.6521 -10.8594 -1.3395

JOB |

Energies

Energy Value Units
SCF Done: -1163.32202767 Eh
Zero-point correction 0.385738 Eh
Thermal correction to Energy 0.410149 Eh
Thermal correction to Enthalpy 0.411093 Eh
Thermal correction to Gibbs Free Energy 0.329542 Eh
Sum of electronic and zero-point Energies -1162.936290 Eh
Sum of electronic and thermal Energies -1162.911879 Eh
Sum of electronic and thermal Enthalpies -1162.910934 Eh
Sum of electronic and thermal Free Energies -1162.992485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5148 -2.6602 1.3209 7.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0626 -141.8427 -143.5607 -0.1378 -12.6108 -0.3485

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