GENERAL INFO

Title: 000005663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1316.79473358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7152 1.8139 -1.6271 5.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2611 -161.2294 -173.2190 28.5688 -13.9932 13.4102

JOB |

Energies

Energy Value Units
SCF Done: -1316.79473093 Eh
Zero-point correction 0.435906 Eh
Thermal correction to Energy 0.462977 Eh
Thermal correction to Enthalpy 0.463921 Eh
Thermal correction to Gibbs Free Energy 0.376170 Eh
Sum of electronic and zero-point Energies -1316.358825 Eh
Sum of electronic and thermal Energies -1316.331754 Eh
Sum of electronic and thermal Enthalpies -1316.330810 Eh
Sum of electronic and thermal Free Energies -1316.418561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7661 -1.8337 -1.4461 5.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2152 -168.9516 -168.0551 33.0347 7.1467 -14.0955

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