GENERAL INFO

Title: 000266186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N2O4
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: -1338.79057177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.3471 0.0032 2.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0945 -178.1465 -172.1382 0.0036 3.9299 0.0132

JOB |

Energies

Energy Value Units
SCF Done: -1338.79055405 Eh
Zero-point correction 0.451655 Eh
Thermal correction to Energy 0.480655 Eh
Thermal correction to Enthalpy 0.481599 Eh
Thermal correction to Gibbs Free Energy 0.386839 Eh
Sum of electronic and zero-point Energies -1338.338899 Eh
Sum of electronic and thermal Energies -1338.309899 Eh
Sum of electronic and thermal Enthalpies -1338.308955 Eh
Sum of electronic and thermal Free Energies -1338.403715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0002 2.3473 2.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3903 -171.8426 -178.4265 4.7717 -0.0002 0.0056

Report data Creative Commons License
This HTML file Creative Commons License