GENERAL INFO

Title: 000295534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N2O8
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: -1639.31830110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4143 -0.3883 0.8981 1.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4685 -194.3715 -211.3631 10.4599 -6.3778 2.8576

JOB |

Energies

Energy Value Units
SCF Done: -1639.31824400 Eh
Zero-point correction 0.462371 Eh
Thermal correction to Energy 0.497867 Eh
Thermal correction to Enthalpy 0.498811 Eh
Thermal correction to Gibbs Free Energy 0.390938 Eh
Sum of electronic and zero-point Energies -1638.855873 Eh
Sum of electronic and thermal Energies -1638.820377 Eh
Sum of electronic and thermal Enthalpies -1638.819433 Eh
Sum of electronic and thermal Free Energies -1638.927306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3935 0.9435 -0.2911 1.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2530 -212.0185 -193.9125 4.8101 -10.0762 1.2799

Report data Creative Commons License
This HTML file Creative Commons License