GENERAL INFO

Title: 000150461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 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: -1415.21381428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7088 -2.1742 -0.5756 2.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3209 -155.2887 -185.7003 -7.3712 6.6914 0.0245

JOB |

Energies

Energy Value Units
SCF Done: -1415.21382093 Eh
Zero-point correction 0.474173 Eh
Thermal correction to Energy 0.504930 Eh
Thermal correction to Enthalpy 0.505875 Eh
Thermal correction to Gibbs Free Energy 0.409676 Eh
Sum of electronic and zero-point Energies -1414.739648 Eh
Sum of electronic and thermal Energies -1414.708891 Eh
Sum of electronic and thermal Enthalpies -1414.707946 Eh
Sum of electronic and thermal Free Energies -1414.804145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7254 -2.1691 0.5737 2.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7640 -155.4525 -185.6493 7.4601 6.5637 0.1617

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