GENERAL INFO

Title: 000197712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135155
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: -1260.29912799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7641 -1.5243 -2.4273 4.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0448 -155.0857 -152.1959 0.6259 0.4891 -5.0305

JOB |

Energies

Energy Value Units
SCF Done: -1260.29912903 Eh
Zero-point correction 0.391290 Eh
Thermal correction to Energy 0.418084 Eh
Thermal correction to Enthalpy 0.419029 Eh
Thermal correction to Gibbs Free Energy 0.331822 Eh
Sum of electronic and zero-point Energies -1259.907839 Eh
Sum of electronic and thermal Energies -1259.881045 Eh
Sum of electronic and thermal Enthalpies -1259.880100 Eh
Sum of electronic and thermal Free Energies -1259.967307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3550 2.4585 2.2531 4.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9309 -156.9379 -150.6409 2.1803 0.5584 -4.2871

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