GENERAL INFO

Title: 000262057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18N2O8
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: -1596.42897898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2632 -3.5171 -0.9011 3.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1024 -199.5578 -192.3946 -2.3215 -5.5227 6.0905

JOB |

Energies

Energy Value Units
SCF Done: -1596.42888366 Eh
Zero-point correction 0.369030 Eh
Thermal correction to Energy 0.397119 Eh
Thermal correction to Enthalpy 0.398063 Eh
Thermal correction to Gibbs Free Energy 0.305139 Eh
Sum of electronic and zero-point Energies -1596.059853 Eh
Sum of electronic and thermal Energies -1596.031765 Eh
Sum of electronic and thermal Enthalpies -1596.030821 Eh
Sum of electronic and thermal Free Energies -1596.123745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2696 3.2981 -1.5170 3.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3582 -201.0068 -190.4541 -1.9617 3.6895 -4.2229

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