GENERAL INFO

Title: 000256178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N3O5
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: -1391.95062178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5355 -2.1121 1.4776 4.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1531 -170.8719 -182.0020 14.1047 -20.0817 0.5552

JOB |

Energies

Energy Value Units
SCF Done: -1391.95058162 Eh
Zero-point correction 0.438216 Eh
Thermal correction to Energy 0.465043 Eh
Thermal correction to Enthalpy 0.465987 Eh
Thermal correction to Gibbs Free Energy 0.378896 Eh
Sum of electronic and zero-point Energies -1391.512366 Eh
Sum of electronic and thermal Energies -1391.485539 Eh
Sum of electronic and thermal Enthalpies -1391.484594 Eh
Sum of electronic and thermal Free Energies -1391.571685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4788 2.3691 1.1961 4.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8844 -172.0923 -181.7002 16.2347 17.5011 -2.4135

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