GENERAL INFO

Title: 000255501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O6
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: -1332.01242542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3993 -9.6327 1.4537 9.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6711 -181.5618 -163.1729 -9.3223 6.9644 2.1598

JOB |

Energies

Energy Value Units
SCF Done: -1332.01257979 Eh
Zero-point correction 0.344716 Eh
Thermal correction to Energy 0.370563 Eh
Thermal correction to Enthalpy 0.371507 Eh
Thermal correction to Gibbs Free Energy 0.285655 Eh
Sum of electronic and zero-point Energies -1331.667864 Eh
Sum of electronic and thermal Energies -1331.642017 Eh
Sum of electronic and thermal Enthalpies -1331.641073 Eh
Sum of electronic and thermal Free Energies -1331.726925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6918 -9.8181 -0.0200 9.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5899 -185.4239 -163.8000 -0.7437 -0.2141 -0.2554

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