GENERAL INFO

Title: 000254479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O5
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: -1337.91659721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7425 -4.3344 -1.2549 4.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9946 -157.5503 -177.0311 -7.6479 0.2246 -11.1579

JOB |

Energies

Energy Value Units
SCF Done: -1337.91646912 Eh
Zero-point correction 0.445888 Eh
Thermal correction to Energy 0.471637 Eh
Thermal correction to Enthalpy 0.472581 Eh
Thermal correction to Gibbs Free Energy 0.388930 Eh
Sum of electronic and zero-point Energies -1337.470581 Eh
Sum of electronic and thermal Energies -1337.444832 Eh
Sum of electronic and thermal Enthalpies -1337.443888 Eh
Sum of electronic and thermal Free Energies -1337.527539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3923 -4.3897 -1.2210 4.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8743 -158.9452 -176.8658 -6.6861 0.4234 -10.9963

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