GENERAL INFO

Title: 000226187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30N2O4
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: -1265.06267099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8490 -0.4856 -1.2728 1.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4988 -173.8524 -154.2882 -9.7938 3.8445 -3.7799

JOB |

Energies

Energy Value Units
SCF Done: -1265.06266080 Eh
Zero-point correction 0.481424 Eh
Thermal correction to Energy 0.512055 Eh
Thermal correction to Enthalpy 0.512999 Eh
Thermal correction to Gibbs Free Energy 0.415277 Eh
Sum of electronic and zero-point Energies -1264.581236 Eh
Sum of electronic and thermal Energies -1264.550606 Eh
Sum of electronic and thermal Enthalpies -1264.549661 Eh
Sum of electronic and thermal Free Energies -1264.647384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9120 1.0598 0.7885 1.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4168 -154.0505 -173.0505 5.6278 -11.2787 2.3600

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