GENERAL INFO

Title: 000209348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 4
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: -1261.50035123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2428 0.3992 -0.7941 9.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3660 -168.5349 -160.1324 9.4542 -0.8937 10.4360

JOB |

Energies

Energy Value Units
SCF Done: -1261.50032609 Eh
Zero-point correction 0.423325 Eh
Thermal correction to Energy 0.445354 Eh
Thermal correction to Enthalpy 0.446299 Eh
Thermal correction to Gibbs Free Energy 0.375137 Eh
Sum of electronic and zero-point Energies -1261.077001 Eh
Sum of electronic and thermal Energies -1261.054972 Eh
Sum of electronic and thermal Enthalpies -1261.054027 Eh
Sum of electronic and thermal Free Energies -1261.125189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2685 -0.0770 -0.5436 9.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3574 -168.5393 -161.0903 9.3638 -1.0442 11.0742

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