GENERAL INFO

Title: 000107994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1375.94282145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8264 -1.7735 1.1957 3.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0940 -170.3815 -173.8246 0.8910 7.4199 0.8589

JOB |

Energies

Energy Value Units
SCF Done: -1375.94275834 Eh
Zero-point correction 0.449885 Eh
Thermal correction to Energy 0.478639 Eh
Thermal correction to Enthalpy 0.479583 Eh
Thermal correction to Gibbs Free Energy 0.384942 Eh
Sum of electronic and zero-point Energies -1375.492873 Eh
Sum of electronic and thermal Energies -1375.464120 Eh
Sum of electronic and thermal Enthalpies -1375.463176 Eh
Sum of electronic and thermal Free Energies -1375.557817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8673 -1.9506 -0.7390 3.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2584 -171.0051 -173.3963 0.4389 7.1731 -1.7269

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