GENERAL INFO

Title: 000296501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N2O8
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: -1639.34718348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8544 -2.6456 4.7705 5.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2606 -203.9372 -178.8502 4.0500 -24.7590 2.6774

JOB |

Energies

Energy Value Units
SCF Done: -1639.34723520 Eh
Zero-point correction 0.464919 Eh
Thermal correction to Energy 0.498617 Eh
Thermal correction to Enthalpy 0.499561 Eh
Thermal correction to Gibbs Free Energy 0.397209 Eh
Sum of electronic and zero-point Energies -1638.882316 Eh
Sum of electronic and thermal Energies -1638.848618 Eh
Sum of electronic and thermal Enthalpies -1638.847674 Eh
Sum of electronic and thermal Free Energies -1638.950026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8794 4.9425 2.2995 5.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1080 -178.6069 -202.8859 -25.2449 -1.7228 -3.8255

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