GENERAL INFO

Title: 000265782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H19NO4
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: -1279.88079115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8441 -0.0663 0.8774 5.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8897 -156.4220 -161.7800 -3.3252 7.7866 0.8543

JOB |

Energies

Energy Value Units
SCF Done: -1279.88073703 Eh
Zero-point correction 0.369996 Eh
Thermal correction to Energy 0.393060 Eh
Thermal correction to Enthalpy 0.394004 Eh
Thermal correction to Gibbs Free Energy 0.314880 Eh
Sum of electronic and zero-point Energies -1279.510741 Eh
Sum of electronic and thermal Energies -1279.487677 Eh
Sum of electronic and thermal Enthalpies -1279.486733 Eh
Sum of electronic and thermal Free Energies -1279.565857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8126 0.1774 -1.0521 5.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3611 -157.0038 -161.2754 5.9068 6.3267 -1.3211

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