GENERAL INFO

Title: 000210627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N3O3
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: -1166.69122034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7299 -4.3354 -3.1096 5.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0993 -163.1746 -150.6617 0.7626 -4.1167 -8.0830

JOB |

Energies

Energy Value Units
SCF Done: -1166.69130297 Eh
Zero-point correction 0.440015 Eh
Thermal correction to Energy 0.466439 Eh
Thermal correction to Enthalpy 0.467383 Eh
Thermal correction to Gibbs Free Energy 0.378781 Eh
Sum of electronic and zero-point Energies -1166.251288 Eh
Sum of electronic and thermal Energies -1166.224864 Eh
Sum of electronic and thermal Enthalpies -1166.223920 Eh
Sum of electronic and thermal Free Energies -1166.312522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7120 -3.5068 4.0232 5.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1673 -159.2007 -148.0419 0.8655 -8.1074 10.8859

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