GENERAL INFO

Title: 000270663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172671
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: -1335.24877128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6526 1.5978 1.0256 2.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3005 -164.0175 -171.5321 7.5556 3.0942 9.5632

JOB |

Energies

Energy Value Units
SCF Done: -1335.24873679 Eh
Zero-point correction 0.384618 Eh
Thermal correction to Energy 0.409589 Eh
Thermal correction to Enthalpy 0.410534 Eh
Thermal correction to Gibbs Free Energy 0.326559 Eh
Sum of electronic and zero-point Energies -1334.864119 Eh
Sum of electronic and thermal Energies -1334.839147 Eh
Sum of electronic and thermal Enthalpies -1334.838203 Eh
Sum of electronic and thermal Free Energies -1334.922178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6635 1.8923 0.1013 2.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5581 -157.4772 -177.9182 -7.3205 -3.2021 0.7249

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