GENERAL INFO

Title: 000278990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H28N2O5
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: -1453.13949399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2466 1.5304 0.3696 2.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5422 -192.2164 -180.3834 34.2945 -4.2912 8.2884

JOB |

Energies

Energy Value Units
SCF Done: -1453.13935303 Eh
Zero-point correction 0.482094 Eh
Thermal correction to Energy 0.512450 Eh
Thermal correction to Enthalpy 0.513394 Eh
Thermal correction to Gibbs Free Energy 0.419766 Eh
Sum of electronic and zero-point Energies -1452.657259 Eh
Sum of electronic and thermal Energies -1452.626903 Eh
Sum of electronic and thermal Enthalpies -1452.625959 Eh
Sum of electronic and thermal Free Energies -1452.719587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9475 1.7489 -0.2818 2.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3653 -187.5171 -179.5278 34.0804 -2.0038 -15.5774

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