GENERAL INFO

Title: 000093883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 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: -1335.26505209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0007 -0.0069 0.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3583 -145.3928 -182.7154 -21.8342 0.0023 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -1335.26504972 Eh
Zero-point correction 0.386341 Eh
Thermal correction to Energy 0.411951 Eh
Thermal correction to Enthalpy 0.412895 Eh
Thermal correction to Gibbs Free Energy 0.329594 Eh
Sum of electronic and zero-point Energies -1334.878709 Eh
Sum of electronic and thermal Energies -1334.853099 Eh
Sum of electronic and thermal Enthalpies -1334.852155 Eh
Sum of electronic and thermal Free Energies -1334.935456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0007 0.0069 0.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1155 -145.6358 -182.7166 21.7378 0.0152 -0.0019

Report data Creative Commons License
This HTML file Creative Commons License