GENERAL INFO

Title: 000047618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31429
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: -1262.76843289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7599 -3.3372 2.7254 4.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7889 -147.3392 -162.7364 -0.9976 -3.9106 -10.5878

JOB |

Energies

Energy Value Units
SCF Done: -1262.76827110 Eh
Zero-point correction 0.440514 Eh
Thermal correction to Energy 0.467156 Eh
Thermal correction to Enthalpy 0.468100 Eh
Thermal correction to Gibbs Free Energy 0.379792 Eh
Sum of electronic and zero-point Energies -1262.327757 Eh
Sum of electronic and thermal Energies -1262.301115 Eh
Sum of electronic and thermal Enthalpies -1262.300171 Eh
Sum of electronic and thermal Free Energies -1262.388479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0880 -4.0857 1.9463 4.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5918 -146.3412 -164.7682 -0.5162 3.5536 -9.0752

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