GENERAL INFO

Title: 000127396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 5 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: -1501.28745545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6263 -2.9552 -5.2087 6.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9158 -192.8408 -190.5338 21.7784 13.2254 -9.9976

JOB |

Energies

Energy Value Units
SCF Done: -1501.28742525 Eh
Zero-point correction 0.446062 Eh
Thermal correction to Energy 0.476718 Eh
Thermal correction to Enthalpy 0.477662 Eh
Thermal correction to Gibbs Free Energy 0.378776 Eh
Sum of electronic and zero-point Energies -1500.841363 Eh
Sum of electronic and thermal Energies -1500.810708 Eh
Sum of electronic and thermal Enthalpies -1500.809764 Eh
Sum of electronic and thermal Free Energies -1500.908649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9407 3.1369 -4.7583 6.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6967 -180.7793 -186.1670 31.9693 -16.0209 4.0195

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