GENERAL INFO

Title: 000156271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1414.01896379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1579 1.0454 1.8510 2.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6616 -175.8392 -176.6446 -5.8847 4.5135 -1.3341

JOB |

Energies

Energy Value Units
SCF Done: -1414.01896926 Eh
Zero-point correction 0.456434 Eh
Thermal correction to Energy 0.485824 Eh
Thermal correction to Enthalpy 0.486768 Eh
Thermal correction to Gibbs Free Energy 0.389241 Eh
Sum of electronic and zero-point Energies -1413.562536 Eh
Sum of electronic and thermal Energies -1413.533145 Eh
Sum of electronic and thermal Enthalpies -1413.532201 Eh
Sum of electronic and thermal Free Energies -1413.629728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3647 0.8294 1.8204 2.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7781 -172.9239 -177.2817 -12.4963 2.5182 -1.7867

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