GENERAL INFO

Title: 000021591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14299
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: -1019.04699136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8479 -1.8544 0.8116 2.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0450 -136.2641 -139.0636 -4.8384 1.9292 -4.9237

JOB |

Energies

Energy Value Units
SCF Done: -1019.04696095 Eh
Zero-point correction 0.407349 Eh
Thermal correction to Energy 0.431547 Eh
Thermal correction to Enthalpy 0.432491 Eh
Thermal correction to Gibbs Free Energy 0.349376 Eh
Sum of electronic and zero-point Energies -1018.639612 Eh
Sum of electronic and thermal Energies -1018.615414 Eh
Sum of electronic and thermal Enthalpies -1018.614470 Eh
Sum of electronic and thermal Free Energies -1018.697585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6544 -2.0488 -0.4353 2.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8187 -135.1730 -140.7665 2.9135 1.1493 4.0884

Report data Creative Commons License
This HTML file Creative Commons License