GENERAL INFO

Title: 000131491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 2 O 4
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: -1339.96252561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6361 -0.7144 -0.0919 0.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4310 -185.7796 -170.7978 -20.5128 -0.6349 -0.2460

JOB |

Energies

Energy Value Units
SCF Done: -1339.96250682 Eh
Zero-point correction 0.474805 Eh
Thermal correction to Energy 0.502683 Eh
Thermal correction to Enthalpy 0.503627 Eh
Thermal correction to Gibbs Free Energy 0.413597 Eh
Sum of electronic and zero-point Energies -1339.487702 Eh
Sum of electronic and thermal Energies -1339.459824 Eh
Sum of electronic and thermal Enthalpies -1339.458880 Eh
Sum of electronic and thermal Free Energies -1339.548910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6615 0.6845 0.1349 0.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0044 -185.0980 -173.2110 -18.4986 -6.1871 -5.9701

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