GENERAL INFO

Title: 000213054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N3O3
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: -1203.57479256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4994 3.6464 -2.4387 4.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8736 -143.1174 -163.0147 4.2742 1.7074 -6.9445

JOB |

Energies

Energy Value Units
SCF Done: -1203.57474761 Eh
Zero-point correction 0.423453 Eh
Thermal correction to Energy 0.448898 Eh
Thermal correction to Enthalpy 0.449842 Eh
Thermal correction to Gibbs Free Energy 0.365197 Eh
Sum of electronic and zero-point Energies -1203.151294 Eh
Sum of electronic and thermal Energies -1203.125850 Eh
Sum of electronic and thermal Enthalpies -1203.124906 Eh
Sum of electronic and thermal Free Energies -1203.209550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1749 3.6697 -2.4505 4.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8485 -144.3747 -162.9209 3.8641 1.6716 -6.9474

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