GENERAL INFO

Title: 000049804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33160
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: -1163.39425366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9483 0.9819 -1.9852 2.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1610 -150.2021 -159.0703 4.6924 -6.7523 5.7582

JOB |

Energies

Energy Value Units
SCF Done: -1163.39420250 Eh
Zero-point correction 0.386057 Eh
Thermal correction to Energy 0.412065 Eh
Thermal correction to Enthalpy 0.413009 Eh
Thermal correction to Gibbs Free Energy 0.326507 Eh
Sum of electronic and zero-point Energies -1163.008146 Eh
Sum of electronic and thermal Energies -1162.982138 Eh
Sum of electronic and thermal Enthalpies -1162.981194 Eh
Sum of electronic and thermal Free Energies -1163.067696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9547 -1.3896 1.7219 2.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1117 -153.2132 -155.9610 -4.9910 6.2223 7.0624

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