GENERAL INFO

Title: 000040964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27896
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: -1374.55364372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9821 0.3314 -2.0346 2.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9754 -170.8753 -157.1354 7.2917 -0.3147 2.4477

JOB |

Energies

Energy Value Units
SCF Done: -1374.55359285 Eh
Zero-point correction 0.420178 Eh
Thermal correction to Energy 0.450747 Eh
Thermal correction to Enthalpy 0.451691 Eh
Thermal correction to Gibbs Free Energy 0.354791 Eh
Sum of electronic and zero-point Energies -1374.133414 Eh
Sum of electronic and thermal Energies -1374.102846 Eh
Sum of electronic and thermal Enthalpies -1374.101902 Eh
Sum of electronic and thermal Free Energies -1374.198802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0564 1.2970 1.5070 2.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9554 -158.1138 -172.0341 0.8614 1.2671 4.5031

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