GENERAL INFO

Title: 000267580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO2
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: -981.026293675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4638 -3.5540 -3.7518 10.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2024 -132.9949 -141.5214 26.1475 14.4990 -2.6319

JOB |

Energies

Energy Value Units
SCF Done: -981.026316465 Eh
Zero-point correction 0.406229 Eh
Thermal correction to Energy 0.427977 Eh
Thermal correction to Enthalpy 0.428922 Eh
Thermal correction to Gibbs Free Energy 0.352465 Eh
Sum of electronic and zero-point Energies -980.620087 Eh
Sum of electronic and thermal Energies -980.598339 Eh
Sum of electronic and thermal Enthalpies -980.597395 Eh
Sum of electronic and thermal Free Energies -980.673852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4843 3.6183 -3.6367 10.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7718 -132.4517 -141.2724 26.6203 -14.3010 2.6818

Report data Creative Commons License
This HTML file Creative Commons License