GENERAL INFO

Title: 000068358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 5
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: -1336.59993954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7802 1.8009 -0.5009 2.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2723 -162.4415 -174.6634 -8.9143 -3.1727 1.4938

JOB |

Energies

Energy Value Units
SCF Done: -1336.59996026 Eh
Zero-point correction 0.419590 Eh
Thermal correction to Energy 0.447902 Eh
Thermal correction to Enthalpy 0.448846 Eh
Thermal correction to Gibbs Free Energy 0.357988 Eh
Sum of electronic and zero-point Energies -1336.180370 Eh
Sum of electronic and thermal Energies -1336.152059 Eh
Sum of electronic and thermal Enthalpies -1336.151114 Eh
Sum of electronic and thermal Free Energies -1336.241973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9531 1.6225 -0.4668 2.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8085 -160.9624 -174.3552 -9.1478 -3.7488 2.5686

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