GENERAL INFO

Title: 000199366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 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: -1020.25174453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2904 0.9478 1.5014 1.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8909 -140.9538 -138.1254 -2.1757 -4.7999 0.7065

JOB |

Energies

Energy Value Units
SCF Done: -1020.25171633 Eh
Zero-point correction 0.428854 Eh
Thermal correction to Energy 0.453640 Eh
Thermal correction to Enthalpy 0.454584 Eh
Thermal correction to Gibbs Free Energy 0.373212 Eh
Sum of electronic and zero-point Energies -1019.822863 Eh
Sum of electronic and thermal Energies -1019.798076 Eh
Sum of electronic and thermal Enthalpies -1019.797132 Eh
Sum of electronic and thermal Free Energies -1019.878505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1767 0.8936 1.5515 1.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2615 -141.1124 -138.2958 -1.3847 -4.5343 0.3392

Report data Creative Commons License
This HTML file Creative Commons License