GENERAL INFO

Title: 000267474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O4
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: -1257.87409761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1172 -2.2861 4.4441 5.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6725 -150.9330 -161.7212 2.0041 -8.6195 2.2184

JOB |

Energies

Energy Value Units
SCF Done: -1257.87410354 Eh
Zero-point correction 0.349317 Eh
Thermal correction to Energy 0.373275 Eh
Thermal correction to Enthalpy 0.374219 Eh
Thermal correction to Gibbs Free Energy 0.291685 Eh
Sum of electronic and zero-point Energies -1257.524787 Eh
Sum of electronic and thermal Energies -1257.500828 Eh
Sum of electronic and thermal Enthalpies -1257.499884 Eh
Sum of electronic and thermal Free Energies -1257.582419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1071 2.5123 -4.3251 5.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8131 -151.0965 -161.3545 -2.2948 8.6928 2.6735

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