GENERAL INFO

Title: 000135917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 5
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: -1336.65423603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3680 1.4472 -2.0657 2.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7602 -146.6377 -169.3825 -3.9417 -0.5590 9.4671

JOB |

Energies

Energy Value Units
SCF Done: -1336.65421909 Eh
Zero-point correction 0.419377 Eh
Thermal correction to Energy 0.447687 Eh
Thermal correction to Enthalpy 0.448631 Eh
Thermal correction to Gibbs Free Energy 0.357245 Eh
Sum of electronic and zero-point Energies -1336.234842 Eh
Sum of electronic and thermal Energies -1336.206532 Eh
Sum of electronic and thermal Enthalpies -1336.205588 Eh
Sum of electronic and thermal Free Energies -1336.296974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5024 1.2006 2.1298 2.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0142 -144.7587 -170.7502 2.3374 0.7491 -7.4941

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