GENERAL INFO

Title: 000039298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1073.16155259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7044 3.4999 1.9581 4.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5939 -140.3523 -145.1250 15.4706 5.2040 0.7412

JOB |

Energies

Energy Value Units
SCF Done: -1073.16153780 Eh
Zero-point correction 0.407099 Eh
Thermal correction to Energy 0.428977 Eh
Thermal correction to Enthalpy 0.429921 Eh
Thermal correction to Gibbs Free Energy 0.352716 Eh
Sum of electronic and zero-point Energies -1072.754439 Eh
Sum of electronic and thermal Energies -1072.732561 Eh
Sum of electronic and thermal Enthalpies -1072.731616 Eh
Sum of electronic and thermal Free Energies -1072.808822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9194 3.5596 1.6215 4.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2664 -139.2904 -144.9232 14.5840 3.5177 1.2075

Report data Creative Commons License
This HTML file Creative Commons License