GENERAL INFO

Title: 000279072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30N2O3
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: -1189.95856933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3269 -0.2885 -0.7145 3.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2296 -151.0290 -165.5100 9.3219 2.2701 -2.2581

JOB |

Energies

Energy Value Units
SCF Done: -1189.95853102 Eh
Zero-point correction 0.479155 Eh
Thermal correction to Energy 0.506236 Eh
Thermal correction to Enthalpy 0.507180 Eh
Thermal correction to Gibbs Free Energy 0.421666 Eh
Sum of electronic and zero-point Energies -1189.479376 Eh
Sum of electronic and thermal Energies -1189.452295 Eh
Sum of electronic and thermal Enthalpies -1189.451351 Eh
Sum of electronic and thermal Free Energies -1189.536865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3371 0.2050 -0.6931 3.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2443 -150.7133 -165.9669 9.0655 -2.6093 0.7437

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