GENERAL INFO

Title: 000193981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1019.04356515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8019 0.0552 -1.6030 1.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1512 -132.0601 -147.7768 -0.2321 2.7515 5.6992

JOB |

Energies

Energy Value Units
SCF Done: -1019.04348038 Eh
Zero-point correction 0.407425 Eh
Thermal correction to Energy 0.430668 Eh
Thermal correction to Enthalpy 0.431612 Eh
Thermal correction to Gibbs Free Energy 0.351868 Eh
Sum of electronic and zero-point Energies -1018.636055 Eh
Sum of electronic and thermal Energies -1018.612812 Eh
Sum of electronic and thermal Enthalpies -1018.611868 Eh
Sum of electronic and thermal Free Energies -1018.691612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7816 0.5969 -1.5000 1.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2870 -129.3484 -149.9713 2.7604 0.1183 -0.9892

Report data Creative Commons License
This HTML file Creative Commons License