GENERAL INFO

Title: 000213234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O5
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: -1412.82005834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2532 -5.1767 0.5873 5.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1438 -195.0127 -186.9326 -4.9897 4.0853 2.8570

JOB |

Energies

Energy Value Units
SCF Done: -1412.82005369 Eh
Zero-point correction 0.432725 Eh
Thermal correction to Energy 0.461686 Eh
Thermal correction to Enthalpy 0.462630 Eh
Thermal correction to Gibbs Free Energy 0.369488 Eh
Sum of electronic and zero-point Energies -1412.387329 Eh
Sum of electronic and thermal Energies -1412.358368 Eh
Sum of electronic and thermal Enthalpies -1412.357424 Eh
Sum of electronic and thermal Free Energies -1412.450565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2861 -5.1678 0.5951 5.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5006 -196.0693 -186.3542 -4.4489 6.5760 2.6484

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