GENERAL INFO

Title: 000063001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 5
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: -1336.70025791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1834 -4.5115 0.6027 6.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3806 -176.1777 -162.9774 10.2136 3.5230 -3.4504

JOB |

Energies

Energy Value Units
SCF Done: -1336.70018388 Eh
Zero-point correction 0.423676 Eh
Thermal correction to Energy 0.450097 Eh
Thermal correction to Enthalpy 0.451041 Eh
Thermal correction to Gibbs Free Energy 0.364308 Eh
Sum of electronic and zero-point Energies -1336.276508 Eh
Sum of electronic and thermal Energies -1336.250087 Eh
Sum of electronic and thermal Enthalpies -1336.249143 Eh
Sum of electronic and thermal Free Energies -1336.335876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5419 -3.8605 -1.6387 6.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5863 -170.8749 -169.3162 6.1270 7.1871 -8.2250

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