GENERAL INFO

Title: 000260425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO3
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: -1052.57553718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9255 -6.5097 2.9575 8.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4911 -142.1227 -139.6876 -25.4184 0.3099 1.3246

JOB |

Energies

Energy Value Units
SCF Done: -1052.57549359 Eh
Zero-point correction 0.341246 Eh
Thermal correction to Energy 0.362755 Eh
Thermal correction to Enthalpy 0.363699 Eh
Thermal correction to Gibbs Free Energy 0.288800 Eh
Sum of electronic and zero-point Energies -1052.234247 Eh
Sum of electronic and thermal Energies -1052.212738 Eh
Sum of electronic and thermal Enthalpies -1052.211794 Eh
Sum of electronic and thermal Free Energies -1052.286694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4380 1.0170 -3.1890 8.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0338 -120.7545 -140.1869 -7.8001 -2.0753 -0.5979

Report data Creative Commons License
This HTML file Creative Commons License