GENERAL INFO

Title: 000209644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 1
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: -1015.24388609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5716 4.4872 -1.4460 4.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3054 -139.4137 -139.5365 13.9528 0.1206 4.3537

JOB |

Energies

Energy Value Units
SCF Done: -1015.24376939 Eh
Zero-point correction 0.411693 Eh
Thermal correction to Energy 0.434562 Eh
Thermal correction to Enthalpy 0.435506 Eh
Thermal correction to Gibbs Free Energy 0.355032 Eh
Sum of electronic and zero-point Energies -1014.832077 Eh
Sum of electronic and thermal Energies -1014.809208 Eh
Sum of electronic and thermal Enthalpies -1014.808264 Eh
Sum of electronic and thermal Free Energies -1014.888737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1331 4.3135 1.6329 4.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0182 -136.0849 -140.0253 -12.4035 -0.2832 -3.5708

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