GENERAL INFO

Title: 000288929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28N2O4
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: -1416.16502310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6881 0.0550 0.3584 1.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7685 -177.8198 -195.5898 -10.1596 -8.9061 -4.3462

JOB |

Energies

Energy Value Units
SCF Done: -1416.16490903 Eh
Zero-point correction 0.488333 Eh
Thermal correction to Energy 0.516159 Eh
Thermal correction to Enthalpy 0.517103 Eh
Thermal correction to Gibbs Free Energy 0.427118 Eh
Sum of electronic and zero-point Energies -1415.676576 Eh
Sum of electronic and thermal Energies -1415.648750 Eh
Sum of electronic and thermal Enthalpies -1415.647806 Eh
Sum of electronic and thermal Free Energies -1415.737791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6920 0.1392 0.3169 1.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1300 -180.0679 -193.2501 -2.4596 13.1501 -7.6938

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