GENERAL INFO

Title: 000178861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1374.70393225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9014 1.1699 -1.0452 4.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4639 -162.2275 -174.6612 -10.2871 -14.1322 2.1997

JOB |

Energies

Energy Value Units
SCF Done: -1374.70391339 Eh
Zero-point correction 0.424264 Eh
Thermal correction to Energy 0.454073 Eh
Thermal correction to Enthalpy 0.455017 Eh
Thermal correction to Gibbs Free Energy 0.358994 Eh
Sum of electronic and zero-point Energies -1374.279649 Eh
Sum of electronic and thermal Energies -1374.249841 Eh
Sum of electronic and thermal Enthalpies -1374.248897 Eh
Sum of electronic and thermal Free Energies -1374.344919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8261 1.1646 1.2963 4.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2310 -161.1752 -175.7407 12.5440 -12.0928 -0.8104

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