GENERAL INFO

Title: 000213072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2O4
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: -1298.41591423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2444 -0.0264 -0.0948 0.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0584 -148.7445 -167.5695 -6.3758 -16.9197 10.5641

JOB |

Energies

Energy Value Units
SCF Done: -1298.41596169 Eh
Zero-point correction 0.402931 Eh
Thermal correction to Energy 0.429180 Eh
Thermal correction to Enthalpy 0.430124 Eh
Thermal correction to Gibbs Free Energy 0.341602 Eh
Sum of electronic and zero-point Energies -1298.013031 Eh
Sum of electronic and thermal Energies -1297.986782 Eh
Sum of electronic and thermal Enthalpies -1297.985838 Eh
Sum of electronic and thermal Free Energies -1298.074359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2434 0.0210 0.0994 0.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7885 -147.6104 -168.9558 9.5352 16.7229 6.6088

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