GENERAL INFO

Title: 000201802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1297.35097389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3044 2.3582 -0.2506 3.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6548 -166.9087 -156.2745 18.6381 2.5612 -1.0032

JOB |

Energies

Energy Value Units
SCF Done: -1297.35076336 Eh
Zero-point correction 0.395675 Eh
Thermal correction to Energy 0.420152 Eh
Thermal correction to Enthalpy 0.421096 Eh
Thermal correction to Gibbs Free Energy 0.338214 Eh
Sum of electronic and zero-point Energies -1296.955088 Eh
Sum of electronic and thermal Energies -1296.930612 Eh
Sum of electronic and thermal Enthalpies -1296.929668 Eh
Sum of electronic and thermal Free Energies -1297.012549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2395 -2.4027 0.3810 3.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3830 -166.5583 -157.8267 17.1342 -6.3141 4.1268

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