GENERAL INFO

Title: 000285009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N2O4
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: -1376.89364586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5187 -1.7134 -2.8722 4.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8893 -169.4748 -174.3465 7.2922 -6.6594 -6.3289

JOB |

Energies

Energy Value Units
SCF Done: -1376.89348249 Eh
Zero-point correction 0.457303 Eh
Thermal correction to Energy 0.484932 Eh
Thermal correction to Enthalpy 0.485876 Eh
Thermal correction to Gibbs Free Energy 0.394907 Eh
Sum of electronic and zero-point Energies -1376.436180 Eh
Sum of electronic and thermal Energies -1376.408551 Eh
Sum of electronic and thermal Enthalpies -1376.407606 Eh
Sum of electronic and thermal Free Energies -1376.498576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7815 0.7837 2.9419 4.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1875 -165.7114 -176.5881 -5.1918 5.2127 -6.1997

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