GENERAL INFO

Title: 000067228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 5
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: -1377.06458009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8528 -0.6457 -2.5498 3.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5514 -161.7289 -179.9746 13.0184 13.0175 -2.7466

JOB |

Energies

Energy Value Units
SCF Done: -1377.06457372 Eh
Zero-point correction 0.473620 Eh
Thermal correction to Energy 0.502098 Eh
Thermal correction to Enthalpy 0.503042 Eh
Thermal correction to Gibbs Free Energy 0.414458 Eh
Sum of electronic and zero-point Energies -1376.590953 Eh
Sum of electronic and thermal Energies -1376.562476 Eh
Sum of electronic and thermal Enthalpies -1376.561532 Eh
Sum of electronic and thermal Free Energies -1376.650115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8657 -0.5766 2.5570 3.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4468 -161.7276 -180.2938 -12.8231 13.1449 2.3880

Report data Creative Commons License
This HTML file Creative Commons License