GENERAL INFO

Title: 000054896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34561
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: -1316.76865287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3436 -0.1867 -2.3279 4.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1636 -177.6987 -169.1474 -17.9471 27.7394 8.2877

JOB |

Energies

Energy Value Units
SCF Done: -1316.76868488 Eh
Zero-point correction 0.434101 Eh
Thermal correction to Energy 0.461060 Eh
Thermal correction to Enthalpy 0.462004 Eh
Thermal correction to Gibbs Free Energy 0.375099 Eh
Sum of electronic and zero-point Energies -1316.334583 Eh
Sum of electronic and thermal Energies -1316.307625 Eh
Sum of electronic and thermal Enthalpies -1316.306681 Eh
Sum of electronic and thermal Free Energies -1316.393586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3986 -2.0657 -0.9049 4.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2270 -176.4711 -171.2214 -32.2906 7.4224 8.7159

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