GENERAL INFO

Title: 000111124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 4 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: -1448.45955119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2846 0.5904 0.5297 1.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2374 -178.2327 -189.9258 -5.0212 -3.1500 1.1904

JOB |

Energies

Energy Value Units
SCF Done: -1448.45955904 Eh
Zero-point correction 0.476476 Eh
Thermal correction to Energy 0.508156 Eh
Thermal correction to Enthalpy 0.509100 Eh
Thermal correction to Gibbs Free Energy 0.410260 Eh
Sum of electronic and zero-point Energies -1447.983084 Eh
Sum of electronic and thermal Energies -1447.951403 Eh
Sum of electronic and thermal Enthalpies -1447.950459 Eh
Sum of electronic and thermal Free Energies -1448.049299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0944 -0.4860 0.9178 1.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1633 -182.3295 -186.7650 2.0552 2.2043 -4.9929

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