GENERAL INFO

Title: 000030334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -978.623458942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0149 -1.8041 -1.2101 2.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2409 -130.6854 -142.8411 5.3162 0.4795 0.5030

JOB |

Energies

Energy Value Units
SCF Done: -978.623457339 Eh
Zero-point correction 0.357123 Eh
Thermal correction to Energy 0.378758 Eh
Thermal correction to Enthalpy 0.379702 Eh
Thermal correction to Gibbs Free Energy 0.305579 Eh
Sum of electronic and zero-point Energies -978.266334 Eh
Sum of electronic and thermal Energies -978.244700 Eh
Sum of electronic and thermal Enthalpies -978.243755 Eh
Sum of electronic and thermal Free Energies -978.317878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7803 -1.8081 -1.5299 2.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4874 -131.8800 -142.4704 2.9974 1.0644 2.2662

Report data Creative Commons License
This HTML file Creative Commons License