GENERAL INFO

Title: 000005502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1262.59727912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7669 -3.3463 -0.0670 3.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1539 -157.8836 -162.6673 -6.1706 4.9704 13.9477

JOB |

Energies

Energy Value Units
SCF Done: -1262.59723238 Eh
Zero-point correction 0.434424 Eh
Thermal correction to Energy 0.463474 Eh
Thermal correction to Enthalpy 0.464418 Eh
Thermal correction to Gibbs Free Energy 0.374238 Eh
Sum of electronic and zero-point Energies -1262.162809 Eh
Sum of electronic and thermal Energies -1262.133759 Eh
Sum of electronic and thermal Enthalpies -1262.132814 Eh
Sum of electronic and thermal Free Energies -1262.222994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7953 -3.3357 0.1734 3.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2752 -155.6773 -164.6500 -5.9582 5.4748 13.4301

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