GENERAL INFO

Title: 000214425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N2O5
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: -1413.95472623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3284 1.6032 -1.2777 2.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6167 -179.2153 -166.0390 9.3509 -2.0787 -9.9074

JOB |

Energies

Energy Value Units
SCF Done: -1413.95472110 Eh
Zero-point correction 0.453186 Eh
Thermal correction to Energy 0.482151 Eh
Thermal correction to Enthalpy 0.483095 Eh
Thermal correction to Gibbs Free Energy 0.384992 Eh
Sum of electronic and zero-point Energies -1413.501535 Eh
Sum of electronic and thermal Energies -1413.472570 Eh
Sum of electronic and thermal Enthalpies -1413.471626 Eh
Sum of electronic and thermal Free Energies -1413.569730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0982 2.1514 0.3666 2.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0674 -159.9068 -184.6407 7.0753 5.0453 -4.0228

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