GENERAL INFO

Title: 000020221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15040
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: -1015.24544587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3182 -2.8741 3.1939 4.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1737 -136.0940 -138.7547 4.7606 6.9642 5.7629

JOB |

Energies

Energy Value Units
SCF Done: -1015.24539157 Eh
Zero-point correction 0.411013 Eh
Thermal correction to Energy 0.433680 Eh
Thermal correction to Enthalpy 0.434624 Eh
Thermal correction to Gibbs Free Energy 0.357730 Eh
Sum of electronic and zero-point Energies -1014.834379 Eh
Sum of electronic and thermal Energies -1014.811711 Eh
Sum of electronic and thermal Enthalpies -1014.810767 Eh
Sum of electronic and thermal Free Energies -1014.887661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3567 2.5353 -3.4540 4.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2938 -135.0304 -140.1463 -5.0573 -7.0552 5.1887

Report data Creative Commons License
This HTML file Creative Commons License