GENERAL INFO

Title: 000259609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29N3O6
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: -1431.50338191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3640 -0.3682 1.0233 2.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5704 -165.8885 -186.8164 -2.3048 3.0831 -9.8456

JOB |

Energies

Energy Value Units
SCF Done: -1431.50337491 Eh
Zero-point correction 0.481918 Eh
Thermal correction to Energy 0.512897 Eh
Thermal correction to Enthalpy 0.513841 Eh
Thermal correction to Gibbs Free Energy 0.414488 Eh
Sum of electronic and zero-point Energies -1431.021457 Eh
Sum of electronic and thermal Energies -1430.990478 Eh
Sum of electronic and thermal Enthalpies -1430.989534 Eh
Sum of electronic and thermal Free Energies -1431.088887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9643 -1.2183 1.1964 2.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5987 -174.8336 -175.2140 1.3498 -10.8927 9.5546

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