GENERAL INFO

Title: 000290546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO5
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: -1278.97009563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6270 -1.4519 -2.2867 4.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9237 -157.1226 -157.2869 14.3410 2.0261 -8.1849

JOB |

Energies

Energy Value Units
SCF Done: -1278.97011609 Eh
Zero-point correction 0.362916 Eh
Thermal correction to Energy 0.385645 Eh
Thermal correction to Enthalpy 0.386589 Eh
Thermal correction to Gibbs Free Energy 0.308413 Eh
Sum of electronic and zero-point Energies -1278.607200 Eh
Sum of electronic and thermal Energies -1278.584471 Eh
Sum of electronic and thermal Enthalpies -1278.583527 Eh
Sum of electronic and thermal Free Energies -1278.661703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0684 -2.7018 1.9438 4.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7661 -166.1663 -159.4293 -9.2655 2.6634 6.9848

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