GENERAL INFO

Title: 000064102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -975.939008530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5209 1.4673 -2.0379 2.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2743 -123.7787 -140.5786 3.1644 -4.9792 4.1578

JOB |

Energies

Energy Value Units
SCF Done: -975.938942819 Eh
Zero-point correction 0.381355 Eh
Thermal correction to Energy 0.402685 Eh
Thermal correction to Enthalpy 0.403629 Eh
Thermal correction to Gibbs Free Energy 0.328386 Eh
Sum of electronic and zero-point Energies -975.557588 Eh
Sum of electronic and thermal Energies -975.536258 Eh
Sum of electronic and thermal Enthalpies -975.535313 Eh
Sum of electronic and thermal Free Energies -975.610557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5817 1.5648 -1.9471 2.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0314 -124.6114 -140.3682 3.2850 -4.4057 5.3904

Report data Creative Commons License
This HTML file Creative Commons License