GENERAL INFO

Title: 000266187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N2O6
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: -1489.06439810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.0046 -0.0419 0.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5395 -185.5713 -179.0403 23.3895 0.0242 0.0326

JOB |

Energies

Energy Value Units
SCF Done: -1489.06438864 Eh
Zero-point correction 0.456394 Eh
Thermal correction to Energy 0.488378 Eh
Thermal correction to Enthalpy 0.489322 Eh
Thermal correction to Gibbs Free Energy 0.389532 Eh
Sum of electronic and zero-point Energies -1488.607995 Eh
Sum of electronic and thermal Energies -1488.576011 Eh
Sum of electronic and thermal Enthalpies -1488.575067 Eh
Sum of electronic and thermal Free Energies -1488.674857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.0046 -0.0418 0.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3306 -186.7833 -179.0382 21.9947 0.0424 0.0242

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