GENERAL INFO

Title: 000258256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O5
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: -1339.00022907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1136 1.9576 -1.6667 4.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3117 -157.3855 -159.8279 -10.0583 0.7542 -1.2860

JOB |

Energies

Energy Value Units
SCF Done: -1339.00018635 Eh
Zero-point correction 0.465636 Eh
Thermal correction to Energy 0.494729 Eh
Thermal correction to Enthalpy 0.495673 Eh
Thermal correction to Gibbs Free Energy 0.400799 Eh
Sum of electronic and zero-point Energies -1338.534550 Eh
Sum of electronic and thermal Energies -1338.505457 Eh
Sum of electronic and thermal Enthalpies -1338.504513 Eh
Sum of electronic and thermal Free Energies -1338.599387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0734 -1.5331 -2.1248 4.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4376 -156.2892 -159.5835 -5.3589 -6.4654 2.1921

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