GENERAL INFO

Title: 000298042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188783
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: -1337.82507204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7259 2.1283 -4.4964 5.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3102 -153.0402 -183.0549 11.9013 8.2938 -8.6255

JOB |

Energies

Energy Value Units
SCF Done: -1337.82501388 Eh
Zero-point correction 0.446913 Eh
Thermal correction to Energy 0.473033 Eh
Thermal correction to Enthalpy 0.473978 Eh
Thermal correction to Gibbs Free Energy 0.391927 Eh
Sum of electronic and zero-point Energies -1337.378100 Eh
Sum of electronic and thermal Energies -1337.351981 Eh
Sum of electronic and thermal Enthalpies -1337.351036 Eh
Sum of electronic and thermal Free Energies -1337.433087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9547 2.5626 -4.2186 5.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5264 -152.7380 -185.6010 11.0125 7.4699 -6.3467

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