GENERAL INFO

Title: 000258672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N3O3
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: -1165.53196894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7124 -5.9518 0.4397 6.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4878 -141.1559 -158.4261 -8.1852 12.3522 -0.1682

JOB |

Energies

Energy Value Units
SCF Done: -1165.53193867 Eh
Zero-point correction 0.420095 Eh
Thermal correction to Energy 0.445147 Eh
Thermal correction to Enthalpy 0.446091 Eh
Thermal correction to Gibbs Free Energy 0.362250 Eh
Sum of electronic and zero-point Energies -1165.111844 Eh
Sum of electronic and thermal Energies -1165.086792 Eh
Sum of electronic and thermal Enthalpies -1165.085847 Eh
Sum of electronic and thermal Free Energies -1165.169689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7164 5.7286 1.6747 6.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8068 -142.5998 -155.8363 12.8468 -8.9886 4.5368

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