GENERAL INFO

Title: 000262770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29N3O6
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: -1469.57196907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2531 2.7157 3.3579 4.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2540 -193.3646 -179.3578 13.4873 3.9753 -1.4235

JOB |

Energies

Energy Value Units
SCF Done: -1469.57184495 Eh
Zero-point correction 0.483747 Eh
Thermal correction to Energy 0.516553 Eh
Thermal correction to Enthalpy 0.517497 Eh
Thermal correction to Gibbs Free Energy 0.413028 Eh
Sum of electronic and zero-point Energies -1469.088098 Eh
Sum of electronic and thermal Energies -1469.055292 Eh
Sum of electronic and thermal Enthalpies -1469.054348 Eh
Sum of electronic and thermal Free Energies -1469.158817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0684 -0.2264 4.3623 4.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9769 -185.6826 -186.1810 7.5130 12.4374 -7.3359

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