GENERAL INFO

Title: 000297092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189247
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: -1413.97368421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2246 -2.9262 2.9443 6.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3466 -176.9956 -177.2630 28.8236 2.6791 -3.9384

JOB |

Energies

Energy Value Units
SCF Done: -1413.97366327 Eh
Zero-point correction 0.456368 Eh
Thermal correction to Energy 0.484766 Eh
Thermal correction to Enthalpy 0.485710 Eh
Thermal correction to Gibbs Free Energy 0.391992 Eh
Sum of electronic and zero-point Energies -1413.517295 Eh
Sum of electronic and thermal Energies -1413.488898 Eh
Sum of electronic and thermal Enthalpies -1413.487953 Eh
Sum of electronic and thermal Free Energies -1413.581671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1718 2.9484 3.0140 6.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2420 -178.0246 -176.9927 28.3180 -2.2221 3.9928

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