GENERAL INFO

Title: 000216805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N3O5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1313.71085468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3955 1.7336 -3.0411 3.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9603 -148.7085 -148.5227 -26.9392 6.6874 -8.5030

JOB |

Energies

Energy Value Units
SCF Done: -1313.71085486 Eh
Zero-point correction 0.391115 Eh
Thermal correction to Energy 0.418166 Eh
Thermal correction to Enthalpy 0.419110 Eh
Thermal correction to Gibbs Free Energy 0.329756 Eh
Sum of electronic and zero-point Energies -1313.319739 Eh
Sum of electronic and thermal Energies -1313.292689 Eh
Sum of electronic and thermal Enthalpies -1313.291745 Eh
Sum of electronic and thermal Free Energies -1313.381099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9385 2.9291 -3.5095 4.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6254 -153.3673 -147.0228 -5.1798 -11.8892 -7.4840

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