GENERAL INFO

Title: 000233367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O4
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: -1164.55899700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9782 -1.1400 2.2998 3.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3989 -134.8506 -149.9933 1.0868 18.3993 -1.2610

JOB |

Energies

Energy Value Units
SCF Done: -1164.55897461 Eh
Zero-point correction 0.409635 Eh
Thermal correction to Energy 0.436117 Eh
Thermal correction to Enthalpy 0.437061 Eh
Thermal correction to Gibbs Free Energy 0.349599 Eh
Sum of electronic and zero-point Energies -1164.149339 Eh
Sum of electronic and thermal Energies -1164.122858 Eh
Sum of electronic and thermal Enthalpies -1164.121914 Eh
Sum of electronic and thermal Free Energies -1164.209375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9078 -1.0060 -2.4186 3.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0492 -134.8862 -150.2043 -3.0029 17.4599 2.0670

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