GENERAL INFO

Title: 000212586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO3
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: -1056.12515343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3076 -0.5981 -3.0961 3.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0003 -141.5694 -142.2998 3.2581 -3.5273 -9.6225

JOB |

Energies

Energy Value Units
SCF Done: -1056.12500802 Eh
Zero-point correction 0.409284 Eh
Thermal correction to Energy 0.431654 Eh
Thermal correction to Enthalpy 0.432598 Eh
Thermal correction to Gibbs Free Energy 0.354844 Eh
Sum of electronic and zero-point Energies -1055.715724 Eh
Sum of electronic and thermal Energies -1055.693354 Eh
Sum of electronic and thermal Enthalpies -1055.692410 Eh
Sum of electronic and thermal Free Energies -1055.770164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7696 -1.1372 -2.6891 3.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2500 -130.2188 -151.0256 3.4367 1.0021 2.1299

Report data Creative Commons License
This HTML file Creative Commons License