GENERAL INFO

Title: 000211957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O5
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: -1337.80517306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1013 -2.6923 1.6188 3.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5435 -161.2767 -179.2176 -1.9594 7.1940 3.7818

JOB |

Energies

Energy Value Units
SCF Done: -1337.80518234 Eh
Zero-point correction 0.443565 Eh
Thermal correction to Energy 0.472279 Eh
Thermal correction to Enthalpy 0.473223 Eh
Thermal correction to Gibbs Free Energy 0.380672 Eh
Sum of electronic and zero-point Energies -1337.361617 Eh
Sum of electronic and thermal Energies -1337.332904 Eh
Sum of electronic and thermal Enthalpies -1337.331959 Eh
Sum of electronic and thermal Free Energies -1337.424510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9761 -3.0805 -0.8032 3.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6180 -163.5197 -173.3990 4.9695 7.9763 -7.3980

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