GENERAL INFO

Title: 000054832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -972.605741590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9356 -1.0925 -0.0914 6.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1015 -135.6897 -117.1219 2.3927 0.4343 7.3768

JOB |

Energies

Energy Value Units
SCF Done: -972.605680166 Eh
Zero-point correction 0.327683 Eh
Thermal correction to Energy 0.348753 Eh
Thermal correction to Enthalpy 0.349697 Eh
Thermal correction to Gibbs Free Energy 0.275609 Eh
Sum of electronic and zero-point Energies -972.277998 Eh
Sum of electronic and thermal Energies -972.256927 Eh
Sum of electronic and thermal Enthalpies -972.255983 Eh
Sum of electronic and thermal Free Energies -972.330071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9673 -0.3138 -0.8546 6.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1991 -115.1228 -137.1525 -2.5120 -2.0777 -4.3503

Report data Creative Commons License
This HTML file Creative Commons License