GENERAL INFO

Title: 000249423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO5
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: -1281.41892541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5996 -3.3948 -4.1763 5.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4122 -146.4133 -165.7044 1.1242 -0.4628 -1.0206

JOB |

Energies

Energy Value Units
SCF Done: -1281.41894600 Eh
Zero-point correction 0.403310 Eh
Thermal correction to Energy 0.430577 Eh
Thermal correction to Enthalpy 0.431521 Eh
Thermal correction to Gibbs Free Energy 0.344325 Eh
Sum of electronic and zero-point Energies -1281.015636 Eh
Sum of electronic and thermal Energies -1280.988369 Eh
Sum of electronic and thermal Enthalpies -1280.987425 Eh
Sum of electronic and thermal Free Energies -1281.074621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1421 1.7382 5.2155 5.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5687 -149.6582 -164.8346 0.1239 -1.5097 5.9299

Report data Creative Commons License
This HTML file Creative Commons License