GENERAL INFO

Title: 000129816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 1 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: -1281.16830070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8743 0.8313 -0.7135 2.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1364 -156.0977 -164.8151 -3.5108 6.4886 -8.0725

JOB |

Energies

Energy Value Units
SCF Done: -1281.16829462 Eh
Zero-point correction 0.391146 Eh
Thermal correction to Energy 0.416506 Eh
Thermal correction to Enthalpy 0.417451 Eh
Thermal correction to Gibbs Free Energy 0.331994 Eh
Sum of electronic and zero-point Energies -1280.777149 Eh
Sum of electronic and thermal Energies -1280.751788 Eh
Sum of electronic and thermal Enthalpies -1280.750844 Eh
Sum of electronic and thermal Free Energies -1280.836301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8796 0.9037 0.6045 2.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7614 -153.8551 -167.0775 4.5923 5.4793 6.4940

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