GENERAL INFO

Title: 000262489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N2O6
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: -1490.34548425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6974 -1.6145 0.2339 1.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3750 -167.0734 -195.5684 17.7180 -13.1343 3.7668

JOB |

Energies

Energy Value Units
SCF Done: -1490.34542516 Eh
Zero-point correction 0.478147 Eh
Thermal correction to Energy 0.511331 Eh
Thermal correction to Enthalpy 0.512276 Eh
Thermal correction to Gibbs Free Energy 0.409775 Eh
Sum of electronic and zero-point Energies -1489.867278 Eh
Sum of electronic and thermal Energies -1489.834094 Eh
Sum of electronic and thermal Enthalpies -1489.833150 Eh
Sum of electronic and thermal Free Energies -1489.935650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0702 -1.7456 0.3094 1.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8291 -190.6607 -189.1097 -21.0433 -5.0305 -9.5129

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