GENERAL INFO

Title: 000063833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 2 O 3
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: -1260.11139426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4990 -0.3435 -4.6043 7.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9481 -164.8117 -160.9764 9.7990 -10.1517 -0.3393

JOB |

Energies

Energy Value Units
SCF Done: -1260.11136256 Eh
Zero-point correction 0.379494 Eh
Thermal correction to Energy 0.404560 Eh
Thermal correction to Enthalpy 0.405504 Eh
Thermal correction to Gibbs Free Energy 0.322099 Eh
Sum of electronic and zero-point Energies -1259.731868 Eh
Sum of electronic and thermal Energies -1259.706803 Eh
Sum of electronic and thermal Enthalpies -1259.705858 Eh
Sum of electronic and thermal Free Energies -1259.789264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5311 0.2171 4.5725 7.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8202 -161.9725 -161.2895 -12.6446 -9.6692 1.1591

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