GENERAL INFO

Title: 000183315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -1335.45635976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9083 3.7087 -3.0644 5.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9959 -163.8053 -166.6784 16.6275 -7.9749 3.0783

JOB |

Energies

Energy Value Units
SCF Done: -1335.45631595 Eh
Zero-point correction 0.399475 Eh
Thermal correction to Energy 0.426223 Eh
Thermal correction to Enthalpy 0.427167 Eh
Thermal correction to Gibbs Free Energy 0.341807 Eh
Sum of electronic and zero-point Energies -1335.056841 Eh
Sum of electronic and thermal Energies -1335.030093 Eh
Sum of electronic and thermal Enthalpies -1335.029149 Eh
Sum of electronic and thermal Free Energies -1335.114509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2027 -2.6697 3.8478 5.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9263 -157.2663 -169.6403 -15.7612 10.0886 1.7222

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