GENERAL INFO

Title: 000047620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31425
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: -1262.76843638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7679 -3.3130 2.7614 4.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8263 -147.4853 -162.5278 -1.0341 -3.8725 -10.7404

JOB |

Energies

Energy Value Units
SCF Done: -1262.76826878 Eh
Zero-point correction 0.440514 Eh
Thermal correction to Energy 0.467155 Eh
Thermal correction to Enthalpy 0.468099 Eh
Thermal correction to Gibbs Free Energy 0.379806 Eh
Sum of electronic and zero-point Energies -1262.327754 Eh
Sum of electronic and thermal Energies -1262.301114 Eh
Sum of electronic and thermal Enthalpies -1262.300170 Eh
Sum of electronic and thermal Free Energies -1262.388462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0903 -4.0911 1.9504 4.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6311 -146.3211 -164.7262 -0.5500 3.5845 -9.0896

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