GENERAL INFO

Title: 000266190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166088
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: -1338.79070064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0002 -2.7129 2.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9562 -181.7554 -172.1780 5.1632 -0.0003 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1338.79071252 Eh
Zero-point correction 0.449621 Eh
Thermal correction to Energy 0.478864 Eh
Thermal correction to Enthalpy 0.479809 Eh
Thermal correction to Gibbs Free Energy 0.386994 Eh
Sum of electronic and zero-point Energies -1338.341091 Eh
Sum of electronic and thermal Energies -1338.311848 Eh
Sum of electronic and thermal Enthalpies -1338.310904 Eh
Sum of electronic and thermal Free Energies -1338.403718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.7127 -0.0086 2.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7508 -171.4979 -181.9617 0.0140 4.3842 -0.0328

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