GENERAL INFO

Title: 000266183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166065
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: -1260.28292453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0077 2.1657 2.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6662 -172.5286 -146.9373 6.7303 -0.0181 0.1207

JOB |

Energies

Energy Value Units
SCF Done: -1260.28296279 Eh
Zero-point correction 0.394987 Eh
Thermal correction to Energy 0.421382 Eh
Thermal correction to Enthalpy 0.422326 Eh
Thermal correction to Gibbs Free Energy 0.334014 Eh
Sum of electronic and zero-point Energies -1259.887976 Eh
Sum of electronic and thermal Energies -1259.861581 Eh
Sum of electronic and thermal Enthalpies -1259.860637 Eh
Sum of electronic and thermal Free Energies -1259.948949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0081 -2.1656 2.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9900 -173.2033 -147.1077 -4.0803 -0.0062 -0.1281

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