GENERAL INFO

Title: 000251452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O4
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: -1337.66404786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6239 -3.0815 4.6380 5.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7654 -169.1128 -156.5452 -2.3173 3.2583 6.8823

JOB |

Energies

Energy Value Units
SCF Done: -1337.66405846 Eh
Zero-point correction 0.430098 Eh
Thermal correction to Energy 0.456956 Eh
Thermal correction to Enthalpy 0.457900 Eh
Thermal correction to Gibbs Free Energy 0.368764 Eh
Sum of electronic and zero-point Energies -1337.233960 Eh
Sum of electronic and thermal Energies -1337.207102 Eh
Sum of electronic and thermal Enthalpies -1337.206158 Eh
Sum of electronic and thermal Free Energies -1337.295295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8087 4.7378 2.3845 5.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0021 -156.6405 -170.2438 0.1734 1.5139 -7.8847

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