GENERAL INFO

Title: 000237317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O4
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: -1260.34456082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 0.0010 0.0753 0.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4689 -178.5700 -147.6288 -1.6325 -0.0119 0.1801

JOB |

Energies

Energy Value Units
SCF Done: -1260.34459065 Eh
Zero-point correction 0.397910 Eh
Thermal correction to Energy 0.422793 Eh
Thermal correction to Enthalpy 0.423737 Eh
Thermal correction to Gibbs Free Energy 0.338893 Eh
Sum of electronic and zero-point Energies -1259.946680 Eh
Sum of electronic and thermal Energies -1259.921798 Eh
Sum of electronic and thermal Enthalpies -1259.920854 Eh
Sum of electronic and thermal Free Energies -1260.005698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 0.0752 -0.0006 0.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6138 -147.6020 -178.4274 -0.0204 2.9424 -0.0636

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