GENERAL INFO

Title: 000281059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24N2O5
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: -1450.72448713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9774 2.7564 0.6697 5.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4522 -189.6876 -182.2409 8.5241 12.3246 -3.1432

JOB |

Energies

Energy Value Units
SCF Done: -1450.72444428 Eh
Zero-point correction 0.440096 Eh
Thermal correction to Energy 0.467927 Eh
Thermal correction to Enthalpy 0.468871 Eh
Thermal correction to Gibbs Free Energy 0.376872 Eh
Sum of electronic and zero-point Energies -1450.284349 Eh
Sum of electronic and thermal Energies -1450.256517 Eh
Sum of electronic and thermal Enthalpies -1450.255573 Eh
Sum of electronic and thermal Free Energies -1450.347573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2507 -2.2776 0.2540 5.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9482 -193.1909 -179.6533 15.3764 -4.6454 -0.6095

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