GENERAL INFO

Title: 000066686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 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: -1261.58609796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0239 3.7837 -0.1895 3.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6402 -179.0829 -164.9943 -0.9872 -6.6414 0.8424

JOB |

Energies

Energy Value Units
SCF Done: -1261.58608902 Eh
Zero-point correction 0.413705 Eh
Thermal correction to Energy 0.442066 Eh
Thermal correction to Enthalpy 0.443011 Eh
Thermal correction to Gibbs Free Energy 0.350826 Eh
Sum of electronic and zero-point Energies -1261.172384 Eh
Sum of electronic and thermal Energies -1261.144023 Eh
Sum of electronic and thermal Enthalpies -1261.143078 Eh
Sum of electronic and thermal Free Energies -1261.235263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -3.7885 0.0366 3.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2900 -179.9481 -165.2929 0.0564 2.9151 0.0002

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