GENERAL INFO

Title: 000197255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117228
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: -1415.16901181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0798 -5.1631 -3.6933 6.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6738 -203.8055 -199.5985 3.8660 -13.1212 -17.5807

JOB |

Energies

Energy Value Units
SCF Done: -1415.16888409 Eh
Zero-point correction 0.477424 Eh
Thermal correction to Energy 0.506354 Eh
Thermal correction to Enthalpy 0.507299 Eh
Thermal correction to Gibbs Free Energy 0.415058 Eh
Sum of electronic and zero-point Energies -1414.691460 Eh
Sum of electronic and thermal Energies -1414.662530 Eh
Sum of electronic and thermal Enthalpies -1414.661586 Eh
Sum of electronic and thermal Free Energies -1414.753826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9563 -5.1470 2.4955 6.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4415 -213.1030 -184.9834 17.3672 -12.5331 4.2941

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