GENERAL INFO

Title: 000214522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO3
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: -1051.37521695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8931 -1.9802 2.3757 3.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2040 -141.6883 -135.0745 -8.7943 -1.0948 2.0174

JOB |

Energies

Energy Value Units
SCF Done: -1051.37512953 Eh
Zero-point correction 0.317873 Eh
Thermal correction to Energy 0.337662 Eh
Thermal correction to Enthalpy 0.338606 Eh
Thermal correction to Gibbs Free Energy 0.266949 Eh
Sum of electronic and zero-point Energies -1051.057256 Eh
Sum of electronic and thermal Energies -1051.037468 Eh
Sum of electronic and thermal Enthalpies -1051.036524 Eh
Sum of electronic and thermal Free Energies -1051.108181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8789 0.9459 -2.9529 3.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0360 -135.4146 -137.7152 10.3902 -3.4974 3.5826

Report data Creative Commons License
This HTML file Creative Commons License