GENERAL INFO

Title: 000266194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166068
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: -1338.79500058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0017 0.0027 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9128 -174.2001 -173.1471 -1.6187 -6.0903 0.4196

JOB |

Energies

Energy Value Units
SCF Done: -1338.79503846 Eh
Zero-point correction 0.448816 Eh
Thermal correction to Energy 0.478560 Eh
Thermal correction to Enthalpy 0.479505 Eh
Thermal correction to Gibbs Free Energy 0.386164 Eh
Sum of electronic and zero-point Energies -1338.346223 Eh
Sum of electronic and thermal Energies -1338.316478 Eh
Sum of electronic and thermal Enthalpies -1338.315534 Eh
Sum of electronic and thermal Free Energies -1338.408875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0015 -0.0028 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9365 -174.2979 -173.0282 0.5378 6.3243 0.2012

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