GENERAL INFO

Title: 000183113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 3 O 6
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: -1505.15598669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3573 -4.8921 0.4788 8.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9630 -180.4480 -186.1464 16.9674 -5.8375 -2.7922

JOB |

Energies

Energy Value Units
SCF Done: -1505.15603823 Eh
Zero-point correction 0.445970 Eh
Thermal correction to Energy 0.476283 Eh
Thermal correction to Enthalpy 0.477227 Eh
Thermal correction to Gibbs Free Energy 0.384751 Eh
Sum of electronic and zero-point Energies -1504.710068 Eh
Sum of electronic and thermal Energies -1504.679755 Eh
Sum of electronic and thermal Enthalpies -1504.678811 Eh
Sum of electronic and thermal Free Energies -1504.771288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1809 5.0667 1.0316 8.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0960 -182.3123 -185.7690 16.5787 7.9678 2.6382

Report data Creative Commons License
This HTML file Creative Commons License