GENERAL INFO

Title: 000269360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N2O4
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: -1335.29658972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -0.0007 -0.0515 0.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8578 -190.9921 -184.7076 -24.8327 0.0392 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -1335.29658955 Eh
Zero-point correction 0.383372 Eh
Thermal correction to Energy 0.410580 Eh
Thermal correction to Enthalpy 0.411525 Eh
Thermal correction to Gibbs Free Energy 0.321213 Eh
Sum of electronic and zero-point Energies -1334.913218 Eh
Sum of electronic and thermal Energies -1334.886009 Eh
Sum of electronic and thermal Enthalpies -1334.885065 Eh
Sum of electronic and thermal Free Energies -1334.975376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 0.0005 -0.0515 0.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0772 -190.7730 -184.7030 -25.1482 0.0097 0.0000

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