GENERAL INFO

Title: 000291490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180867
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: -1257.88740376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0262 4.1369 -2.8281 5.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7817 -148.6234 -159.8502 0.2304 0.1097 5.0546

JOB |

Energies

Energy Value Units
SCF Done: -1257.88738357 Eh
Zero-point correction 0.348433 Eh
Thermal correction to Energy 0.372251 Eh
Thermal correction to Enthalpy 0.373195 Eh
Thermal correction to Gibbs Free Energy 0.288616 Eh
Sum of electronic and zero-point Energies -1257.538950 Eh
Sum of electronic and thermal Energies -1257.515133 Eh
Sum of electronic and thermal Enthalpies -1257.514189 Eh
Sum of electronic and thermal Free Energies -1257.598768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 4.2884 -2.5910 5.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7841 -149.5994 -158.7823 0.0693 -0.0578 5.3828

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