GENERAL INFO

Title: 000120966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 O 2
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: -1091.53413442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0669 -0.8466 -1.8466 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1011 -130.1150 -152.3488 22.5286 8.8236 -0.6302

JOB |

Energies

Energy Value Units
SCF Done: -1091.53410466 Eh
Zero-point correction 0.437041 Eh
Thermal correction to Energy 0.461700 Eh
Thermal correction to Enthalpy 0.462644 Eh
Thermal correction to Gibbs Free Energy 0.380073 Eh
Sum of electronic and zero-point Energies -1091.097064 Eh
Sum of electronic and thermal Energies -1091.072405 Eh
Sum of electronic and thermal Enthalpies -1091.071461 Eh
Sum of electronic and thermal Free Energies -1091.154031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0976 0.9943 1.7697 2.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6307 -130.6760 -152.3871 -23.2807 -6.9681 -2.8317

Report data Creative Commons License
This HTML file Creative Commons License